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Chemical ID: 6164536
Chemical ID:
6164536
Name [?]:
4-[(4-oxo-2-phenylimino-thiazolidin-5-ylidene)methyl]benzoic acid
SMILES [?]:
c1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(cc3)C(=O)O)S2
InChi [?]:
InChI=1/C17H12N2O3S/c20-15-14(10-11-6-8-12(9-7-11)16(21)22)23-17(19-15)18-13-4-2-1-3-5-13/h1-10H,(H,21,22)(H,18,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,15,19,16,18,13,14,17,4,12,10,20,8,7,9,11,21,22,23/E:(2,3)(4,5)(6,7)(8,9)(21,22)/rA:23nCCCCCCNCNCOCCCCCCCCCOOS/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s17;d20;s20;s8s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12N2O3S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2526 |
Area: | 517.559 |
Solvation: | -2.68636 |
Coulombic: | -57.3704 |
Bond Count [?]
All: | 25 |
Single: | 15 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 324.355 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.71 |
LogP (Chemaxon): | 3.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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