Chemical ID: 5457407

c1cc(cc(c1)N2C(=O)C(=Cc3cc(ccc3O)Cl)SC2=S)C(=O)O
Chemical ID:
5457407
Name [?]:
3-[5-[(5-chloro-2-hydroxy-phenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzoic acid
SMILES [?]:
c1cc(cc(c1)N2C(=O)C(=Cc3cc(ccc3O)Cl)SC2=S)C(=O)O
InChi [?]:
InChI=1/C17H10ClNO4S2/c18-11-4-5-13(20)10(6-11)8-14-15(21)19(17(24)25-14)12-3-1-2-9(7-12)16(22)23/h1-8,20H,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,2,6,15,16,13,4,11,3,12,14,5,17,10,8,23,21,19,7,18,9,24,25,22,20/E:(22,23)/rA:25nCCCCCCNCOCCCCCCCCOClSCSCOO/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;w10;s11;s12;d13;s14;d15;d12s16;s17;s14;s10;s7s20;d21;s3;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H10ClNO4S2
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:10.8063
Area:560.025
Solvation:-3.19437
Coulombic:-63.0165
Bond Count [?]
All:27
Single:17
Double:10
Rotors:3
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:391.85
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:3.22
LogP (Chemaxon):4.24

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