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Chemical ID: 7140853
Chemical ID:
7140853
Name [?]:
4-[[2-(2,5-dimethylphenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]benzoic acid
SMILES [?]:
Cc1ccc(c(c1)N=C2NC(=O)C(=Cc3ccc(cc3)C(=O)O)S2)C
InChi [?]:
InChI=1/C19H16N2O3S/c1-11-3-4-12(2)15(9-11)20-19-21-17(22)16(25-19)10-13-5-7-14(8-6-13)18(23)24/h3-10H,1-2H3,(H,23,24)(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,25,3,4,16,20,17,19,7,14,2,5,15,18,6,13,11,21,9,8,10,12,22,23,24/E:(5,6)(7,8)(23,24)/rA:25nCCCCCCCNCNCOCCCCCCCCCOOSC/rB:s1;s2;d3;s4;d5;d2s6;s6;w8;s9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s18;d21;s21;s9s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16N2O3S |
All Atoms: | 41 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2942 |
Area: | 558.875 |
Solvation: | -2.67764 |
Coulombic: | -57.253 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 352.408 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.37 |
LogP (Chemaxon): | 4.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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