Chemical ID: 7143431

CCc1ccccc1NC2=NC(=O)C(=C3c4ccccc4N(C3=O)C(=O)C)S2
Chemical ID:
7143431
Name [?]:
1-acetyl-3-[2-(2-ethylphenyl)amino-4-oxo-thiazol-5-ylidene]-indolin-2-one
SMILES [?]:
CCc1ccccc1NC2=NC(=O)C(=C3c4ccccc4N(C3=O)C(=O)C)S2
InChi [?]:
InChI=1/C21H17N3O3S/c1-3-13-8-4-6-10-15(13)22-21-23-19(26)18(28-21)17-14-9-5-7-11-16(14)24(12(2)25)20(17)27/h4-11H,3H2,1-2H3,(H,22,23,26)
InChi Info:
AuxInfo=1/1/N:1,27,2,5,18,6,19,4,17,7,20,25,3,16,8,21,15,14,12,23,10,9,11,22,26,13,24,28/rA:28nCCCCCCCCNCNCOCCCCCCCCNCOCOCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s21;s15s22;d23;s22;d25;s25;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H17N3O3S
All Atoms:45
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:11.7142
Area:576.11
Solvation:-2.68856
Coulombic:-54.3064
Bond Count [?]
All:31
Single:20
Double:11
Rotors:4
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:391.444
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:2.92
LogP (Chemaxon):3.47

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