Chemical ID: 6467730

CN1C(=O)C(=Cc2ccccc2)SC1=Nc3ccc(c(c3)C(=O)O)Cl
Chemical ID:
6467730
Name [?]:
5-(5-benzylidene-3-methyl-4-oxo-thiazolidin-2-ylidene)amino-2-chloro-benzoic acid
SMILES [?]:
CN1C(=O)C(=Cc2ccccc2)SC1=Nc3ccc(c(c3)C(=O)O)Cl
InChi [?]:
InChI=1/C18H13ClN2O3S/c1-21-16(22)15(9-11-5-3-2-4-6-11)25-18(21)20-12-7-8-14(19)13(10-12)17(23)24/h2-10H,1H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,10,9,11,8,12,17,18,6,21,7,16,20,19,5,3,22,14,25,15,2,4,23,24,13/E:(3,4)(5,6)(23,24)/rA:25nCNCOCCCCCCCCSCNCCCCCCCOOCl/rB:s1;s2;d3;s3;w5;s6;s7;d8;s9;d10;d7s11;s5;s2s13;w14;s15;s16;d17;s18;d19;d16s20;s20;d22;s22;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H13ClN2O3S
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:10.4768
Area:544.587
Solvation:-3.13786
Coulombic:-52.2216
Bond Count [?]
All:27
Single:17
Double:10
Rotors:3
Chiral:2
Rigid Segments:4
Chemical Properties
Molecular Weight:372.826
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.47
LogP (Chemaxon):4.02

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