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Chemical ID: 6704304
Chemical ID:
6704304
Name [?]:
3-[4-oxo-5-(1H-pyridin-5-ylmethylene)thiazol-2-yl]aminobenzoate
SMILES [?]:
c1cc(cc(c1)NC2=NC(=O)C(=Cc3ccc[nH+]c3)S2)C(=O)[O-]
InChi [?]:
InChI=1/C16H11N3O3S/c20-14-13(7-10-3-2-6-17-9-10)23-16(19-14)18-12-5-1-4-11(8-12)15(21)22/h1-9H,(H,21,22)(H,18,19,20)
InChi Info:
AuxInfo=1/1/N:1,16,15,2,6,17,13,4,19,14,3,5,12,10,21,8,18,7,9,11,22,23,20/E:(21,22)/rA:23nCCCCCCNCNCOCCCCCCN+CSCOO-/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: | -53.119 |
Area: | 510.868 |
Solvation: | -65.8907 |
Coulombic: | -30.811 |
Bond Count [?]
All: | 25 |
Single: | 15 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 325.343 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.24 |
LogP (Chemaxon): | 1.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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