Chemical ID: 6853543

c1ccc(cc1)CC(C(=O)[O-])N2C(=O)C(=C3c4ccccc4N(C3=O)CC(=O)[O-])SC2=S
Chemical ID:
6853543
Name [?]:
2-[5-[1-(carboxylatomethyl)-2-oxo-indolin-3-ylidene]-4-oxo-2-thioxo-thiazolidin-3-yl]-3-phenyl-propanoate
SMILES [?]:
c1ccc(cc1)CC(C(=O)[O-])N2C(=O)C(=C3c4ccccc4N(C3=O)CC(=O)[O-])SC2=S
InChi [?]:
InChI=1/C22H16N2O6S2/c25-16(26)11-23-14-9-5-4-8-13(14)17(19(23)27)18-20(28)24(22(31)32-18)15(21(29)30)10-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,25,26)(H,29,30)/p-2
InChi Info:
AuxInfo=1/1/N:1,2,6,19,20,3,5,18,21,7,26,4,17,22,8,27,16,15,24,13,9,31,23,12,28,29,25,14,10,11,32,30/E:(2,3)(6,7)(25,26)(29,30)/rA:32cCCCCCCCCCOO-NCOCCCCCCCCNCOCCOO-SCS/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s8;s12;d13;s13;w15;s16;s17;d18;s19;d20;d17s21;s22;s16s23;d24;s23;s26;d27;s27;s15;s12s30;d31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H14N2O6S2-2
All Atoms:46
Heavy Atoms:32
Chiral Atoms:1
ZAP Information [?]
Total:-86.9831
Area:629.828
Solvation:-102.729
Coulombic:-19.7847
Bond Count [?]
All:35
Single:23
Double:12
Rotors:6
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:466.488
H-Bond Donors:0
H-Bond Acceptors:8
XLogP:0.61
LogP (Chemaxon):2.76

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