Chemical ID: 7140844

CCc1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(cc3)C(=O)O)S2
Chemical ID:
7140844
Name [?]:
4-[[2-(4-ethylphenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]benzoic acid
SMILES [?]:
CCc1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(cc3)C(=O)O)S2
InChi [?]:
InChI=1/C19H16N2O3S/c1-2-12-5-9-15(10-6-12)20-19-21-17(22)16(25-19)11-13-3-7-14(8-4-13)18(23)24/h3-11H,2H2,1H3,(H,23,24)(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,2,17,21,4,8,18,20,5,7,15,3,16,19,6,14,12,22,10,9,11,13,23,24,25/E:(3,4)(5,6)(7,8)(9,10)(23,24)/rA:25nCCCCCCCCNCNCOCCCCCCCCCOOS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s19;d22;s22;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H16N2O3S
All Atoms:41
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:11.3748
Area:563.684
Solvation:-2.71733
Coulombic:-57.6477
Bond Count [?]
All:27
Single:17
Double:10
Rotors:4
Chiral:2
Rigid Segments:5
Chemical Properties
Molecular Weight:352.408
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:3.61
LogP (Chemaxon):4.08

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue