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Chemical ID: 4652974
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
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Experimental Annotations
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Descriptor Annotations
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