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Chemical ID: 6190680
Chemical ID:
6190680
Name [?]:
4-[[2-(4-hydroxyphenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]benzoic acid
SMILES [?]:
c1cc(ccc1C=C2C(=O)NC(=Nc3ccc(cc3)O)S2)C(=O)O
InChi [?]:
InChI=1/C17H12N2O4S/c20-13-7-5-12(6-8-13)18-17-19-15(21)14(24-17)9-10-1-3-11(4-2-10)16(22)23/h1-9,20H,(H,22,23)(H,18,19,21)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,15,19,16,18,7,6,3,14,17,8,9,22,12,13,11,20,10,23,24,21/E:(1,2)(3,4)(5,6)(7,8)(22,23)/rA:24nCCCCCCCCCONCNCCCCCCOSCOO/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;d9;s9;s11;w12;s13;s14;d15;s16;d17;d14s18;s17;s8s12;s3;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12N2O4S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.67101 |
Area: | 535.989 |
Solvation: | -3.7287 |
Coulombic: | -72.039 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 340.354 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 2.3 |
LogP (Chemaxon): | 2.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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