ChemDB: Chemical Search
Download
Chemical ID: 7974771
Chemical ID:
7974771
Name [?]:
2-[2-[(3,4-dimethoxyphenyl)sulfonyl-ethyl-amino]thiazol-4-yl]acetic acid
SMILES [?]:
CCN(c1nc(cs1)CC(=O)O)S(=O)(=O)c2ccc(c(c2)OC)OC
InChi [?]:
InChI=1/C15H18N2O6S2/c1-4-17(15-16-10(9-24-15)7-14(18)19)25(20,21)11-5-6-12(22-2)13(8-11)23-3/h5-6,8-9H,4,7H2,1-3H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,25,23,2,17,18,9,21,7,6,16,19,20,10,4,5,3,11,12,14,15,24,22,8,13/E:(18,19)(20,21)/CRV:25.6/rA:25nCCNCNCCSCCOOSOOCCCCCCOCOC/rB:s1;s2;s3;d4;s5;d6;s4s7;s6;s9;d10;s10;s3;d13;d13;s13;s16;d17;s18;d19;d16s20;s20;s22;s19;s24;/rC:-.0187,1.5258,.0104;.0021,-.0041,.002;.6878,-.4765,-1.2033;2.0692,-.5901,-1.2153;2.9308,-.3295,-.2507;4.228,-.4938,-.431;4.6615,-.9386,-1.6345;3.1093,-1.1192,-2.5012;5.2043,-.1929,.6768;5.7295,1.2105,.5161;5.3498,1.896,-.4036;6.619,1.6989,1.3947;-.1875,-.8749,-2.5515;.6369,-1.7577,-3.3001;-1.4984,-1.1681,-2.088;-.3404,.5825,-3.5299;-1.4104,1.4358,-3.3338;-1.5349,2.5804,-4.0989;-.5857,2.875,-5.0644;.4916,2.0164,-5.2615;.6129,.8732,-4.4879;1.4257,2.3012,-6.2079;2.3891,1.2465,-6.1679;-.7069,4.0004,-5.8182;-1.8971,4.6617,-5.3846;
Chemical Details
Atom Count
Formula: | C15H18N2O6S2 |
All Atoms: | 43 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.07846 |
Area: | 551.567 |
Solvation: | -6.71071 |
Coulombic: | -51.4971 |
Bond Count [?]
All: | 44 |
Single: | 36 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 386.445 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 1.59 |
LogP (Chemaxon): | 1.98 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|