Chemical ID: 7974771

CCN(c1nc(cs1)CC(=O)O)S(=O)(=O)c2ccc(c(c2)OC)OC
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

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