Chemical ID: 4652974

c1ccc2c(c1)NC(=C(C#N)C(=O)N3CCCCC3)S2
Chemical ID:
4652974
Name [?]:
2-(3H-benzothiazol-2-ylidene)-3-oxo-3-(1-piperidyl)propanenitrile
SMILES [?]:
c1ccc2c(c1)NC(=C(C#N)C(=O)N3CCCCC3)S2
InChi [?]:
InChI=1/C15H15N3OS/c16-10-11(15(19)18-8-4-1-5-9-18)14-17-12-6-2-3-7-13(12)20-14/h2-3,6-7,17H,1,4-5,8-9H2
InChi Info:
AuxInfo=1/0/N:17,1,2,16,18,6,3,15,19,10,9,5,4,8,12,11,7,14,13,20/E:(4,5)(8,9)/rA:20nCCCCCCNCCCNCONCCCCCS/rB:s1;d2;s3;d4;d1s5;s5;s7;w8;s9;t10;s9;d12;s12;s14;s15;s16;s17;s14s18;s4s8;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H15N3OS
All Atoms:20
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:9.50729
Area:458.216
Solvation:-1.94811
Coulombic:-32.8706
Bond Count [?]
All:22
Single:16
Double:5
Rotors:2
Chiral:1
Rigid Segments:3
Chemical Properties
Molecular Weight:285.365
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:3.07
LogP (Chemaxon):2.48

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