Chemical ID: 6464777

CN1C(=O)C(=CC=Cc2ccccc2)SC1=Nc3ccc(cc3)C(=O)OC
Chemical ID:
6464777
Name [?]:
methyl 4-(5-cinnamylidene-3-methyl-4-oxo-thiazolidin-2-ylidene)aminobenzoate
SMILES [?]:
CN1C(=O)C(=CC=Cc2ccccc2)SC1=Nc3ccc(cc3)C(=O)OC
InChi [?]:
InChI=1/C21H18N2O3S/c1-23-19(24)18(10-6-9-15-7-4-3-5-8-15)27-21(23)22-17-13-11-16(12-14-17)20(25)26-2/h3-14H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,12,11,13,7,10,14,8,6,20,22,19,23,9,21,18,5,3,24,16,17,2,4,25,26,15/E:(4,5)(7,8)(11,12)(13,14)/rA:27nCNCOCCCCCCCCCCSCNCCCCCCCOOC/rB:s1;s2;d3;s3;w5;s6;w7;s8;s9;d10;s11;d12;d9s13;s5;s2s15;w16;s17;s18;d19;s20;d21;d18s22;s21;d24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H18N2O3S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:12.1634
Area:598.563
Solvation:-2.80066
Coulombic:-46.7403
Bond Count [?]
All:29
Single:18
Double:11
Rotors:5
Chiral:3
Rigid Segments:6
Chemical Properties
Molecular Weight:378.445
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:3.65
LogP (Chemaxon):4.68

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