Chemical ID: 7140861

c1cc(ccc1C=C2C(=O)NC(=Nc3ccc(c(c3)Cl)F)S2)C(=O)O
Chemical ID:
7140861
Name [?]:
4-[[2-(3-chloro-4-fluoro-phenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]benzoic acid
SMILES [?]:
c1cc(ccc1C=C2C(=O)NC(=Nc3ccc(c(c3)Cl)F)S2)C(=O)O
InChi [?]:
InChI=1/C17H10ClFN2O3S/c18-12-8-11(5-6-13(12)19)20-17-21-15(22)14(25-17)7-9-1-3-10(4-2-9)16(23)24/h1-8H,(H,23,24)(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,15,16,7,19,6,3,14,18,17,8,9,23,12,20,21,13,11,10,24,25,22/E:(1,2)(3,4)(23,24)/rA:25nCCCCCCCCCONCNCCCCCCClFSCOO/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;d9;s9;s11;w12;s13;s14;d15;s16;d17;d14s18;s18;s17;s8s12;s3;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H10ClFN2O3S
All Atoms:35
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:10.2066
Area:558.306
Solvation:-3.75104
Coulombic:-59.9942
Bond Count [?]
All:27
Single:17
Double:10
Rotors:3
Chiral:2
Rigid Segments:4
Chemical Properties
Molecular Weight:376.79
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:3.49
LogP (Chemaxon):4.2

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