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Chemical ID: 5155114
Chemical ID:
5155114
Name [?]:
2-[2-(3-chlorophenyl)amino-4-(2,5-dimethoxyphenyl)-thiazol-5-yl]acetic acid
SMILES [?]:
COc1ccc(c(c1)c2c(sc(n2)Nc3cccc(c3)Cl)CC(=O)O)OC
InChi [?]:
InChI=1/C19H17ClN2O4S/c1-25-13-6-7-15(26-2)14(9-13)18-16(10-17(23)24)27-19(22-18)21-12-5-3-4-11(20)8-12/h3-9H,10H2,1-2H3,(H,21,22)(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,27,17,18,16,4,5,20,8,22,19,15,3,7,6,10,23,9,12,21,14,13,24,25,2,26,11/E:(23,24)/rA:27nCOCCCCCCCCSCNNCCCCCCClCCOOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s10;s11;s9d12;s12;s14;s15;d16;s17;d18;d15s19;s19;s10;s22;d23;s23;s6;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17ClN2O4S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.14343 |
Area: | 604.124 |
Solvation: | -5.95967 |
Coulombic: | -56.8964 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 404.868 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.57 |
LogP (Chemaxon): | 3.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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