Chemical ID: 6616784

CN1C(=O)C(=Cc2ccc(cc2)OCC#C)SC1=Nc3ccc(c(c3)C(=O)O)Cl
Chemical ID:
6616784
Name [?]:
2-chloro-5-[3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylene]thiazolidin-2-ylidene]amino-benzoic acid
SMILES [?]:
CN1C(=O)C(=Cc2ccc(cc2)OCC#C)SC1=Nc3ccc(c(c3)C(=O)O)Cl
InChi [?]:
InChI=1/C21H15ClN2O4S/c1-3-10-28-15-7-4-13(5-8-15)11-18-19(25)24(2)21(29-18)23-14-6-9-17(22)16(12-14)20(26)27/h1,4-9,11-12H,10H2,2H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:16,1,15,8,12,21,9,11,22,14,6,25,7,20,10,24,23,5,3,26,18,29,19,2,4,27,28,13,17/E:(4,5)(7,8)(26,27)/rA:29nCNCOCCCCCCCCOCCCSCNCCCCCCCOOCl/rB:s1;s2;d3;s3;w5;s6;s7;d8;s9;d10;d7s11;s10;s13;s14;t15;s5;s2s17;w18;s19;s20;d21;s22;d23;d20s24;s24;d26;s26;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H15ClN2O4S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:11.062
Area:632.775
Solvation:-4.75742
Coulombic:-60.9879
Bond Count [?]
All:31
Single:20
Double:10
Rotors:5
Chiral:2
Rigid Segments:5
Chemical Properties
Molecular Weight:426.874
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:3.65
LogP (Chemaxon):4.03

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