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Chemical ID: 7143385
Chemical ID:
7143385
Name [?]:
2-[4-oxo-5-(3-pyridylmethylene)thiazol-2-yl]aminobenzoic acid
SMILES [?]:
c1ccc(c(c1)C(=O)O)NC2=NC(=O)C(=Cc3cccnc3)S2
InChi [?]:
InChI=1/C16H11N3O3S/c20-14-13(8-10-4-3-7-17-9-10)23-16(19-14)18-12-6-2-1-5-11(12)15(21)22/h1-9H,(H,21,22)(H,18,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,19,18,6,3,20,16,22,17,5,4,15,13,7,11,21,10,12,14,8,9,23/E:(21,22)/rA:23nCCCCCCCOONCNCOCCCCCCNCS/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s4;s10;d11;s12;d13;s13;w15;s16;s17;d18;s19;d20;d17s21;s11s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H11N3O3S |
All Atoms: | 34 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.7756 |
Area: | 512.371 |
Solvation: | -3.03368 |
Coulombic: | -61.4012 |
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: | 2.36 |
LogP (Chemaxon): | 1.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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