Chemical ID: 7140853

Cc1ccc(c(c1)N=C2NC(=O)C(=Cc3ccc(cc3)C(=O)O)S2)C
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

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