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Chemical ID: 4103944
Chemical ID:
4103944
Name [?]:
3-[4-oxo-5-(4-pyridylmethylene)thiazol-2-yl]aminobenzoic acid
SMILES [?]:
c1cc(cc(c1)NC2=NC(=O)C(=Cc3ccncc3)S2)C(=O)O
InChi [?]:
InChI=1/C16H11N3O3S/c20-14-13(8-10-4-6-17-7-5-10)23-16(19-14)18-12-3-1-2-11(9-12)15(21)22/h1-9H,(H,21,22)(H,18,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,6,15,19,16,18,13,4,14,3,5,12,10,21,8,17,7,9,11,22,23,20/E:(4,5)(6,7)(21,22)/rA:23nCCCCCCNCNCOCCCCCNCCSCOO/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s8s12;s3;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H11N3O3S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.12334 |
Area: | 507.901 |
Solvation: | -3.57419 |
Coulombic: | -60.1212 |
Bond Count [?]
All: | 25 |
Single: | 15 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 325.343 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 1.72 |
LogP (Chemaxon): | 1.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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