Chemical ID: 7358817

CCc1ccc(cc1)c2csc(n2)NC(=O)C(=Cc3ccc(cc3)C)C#N
Chemical ID:
7358817
Name [?]:
2-cyano-N-[4-(4-ethylphenyl)thiazol-2-yl]-3-(p-tolyl)prop-2-enamide
SMILES [?]:
CCc1ccc(cc1)c2csc(n2)NC(=O)C(=Cc3ccc(cc3)C)C#N
InChi [?]:
InChI=1/C22H19N3OS/c1-3-16-8-10-18(11-9-16)20-14-27-22(24-20)25-21(26)19(13-23)12-17-6-4-15(2)5-7-17/h4-12,14H,3H2,1-2H3,(H,24,25,26)
InChi Info:
AuxInfo=1/1/N:1,25,2,21,23,20,24,4,8,5,7,18,26,10,22,3,19,6,17,9,15,12,27,13,14,16,11/E:(4,5)(6,7)(8,9)(10,11)/rA:27nCCCCCCCCCCSCNNCOCCCCCCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9d12;s12;s14;d15;s15;w17;s18;s19;d20;s21;d22;d19s23;s22;s17;t26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H19N3OS
All Atoms:46
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:12.9691
Area:620.978
Solvation:-2.55537
Coulombic:-33.2442
Bond Count [?]
All:29
Single:18
Double:10
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:373.472
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:6.09
LogP (Chemaxon):6.21

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