N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide

C17H18N2OS — CID 4626305

IUPACN-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide
SMILESC#CCn1/c(=N/C(=O)C2CCCCC2)sc2ccccc21
InChIInChI=1S/C17H18N2OS/c1-2-12-19-14-10-6-7-11-15(14)21-17(19)18-16(20)13-8-4-3-5-9-13/h1,6-7,10-11,13H,3-5,8-9,12H2/b18-17-
InChIKeyIMVSRUROKSIKED-ZCXUNETKSA-N
MW298.41 g/mol
LogP3.34
Rot. Bonds2

About N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide

N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide (PubChem CID 4626305) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide.

Molecular Properties

Compound NameN-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide
PubChem CID4626305
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC NameN-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide
SMILESC#CCn1/c(=N/C(=O)C2CCCCC2)sc2ccccc21
InChIInChI=1S/C17H18N2OS/c1-2-12-19-14-10-6-7-11-15(14)21-17(19)18-16(20)13-8-4-3-5-9-13/h1,6-7,10-11,13H,3-5,8-9,12H2/b18-17-
InChIKeyIMVSRUROKSIKED-ZCXUNETKSA-N
XLogP3.34
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide
CID 4192035
N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclopentanecarboxamide
CID 43945329
1-(4-chlorophenyl)sulfonyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16862213
N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide
CID 43946166
ethyl 2-(cyclobutanecarbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 43945698
2,2-diphenyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 3550580
(NZ)-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)nitrous amide
CID 10330959
S-[2-oxo-2-[(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]ethyl] ethanethioate
CID 4521570
3-phenyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
CID 4656911
3,4-dimethyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3562348
N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide
CID 2151406
4-piperidin-1-ylsulfonyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5075459

Frequently Asked Questions

What is the IUPAC name of N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide?
The IUPAC name of N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide (CID 4626305) is N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide.
What is the SMILES notation for N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide?
The canonical SMILES for N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide is C#CCn1/c(=N/C(=O)C2CCCCC2)sc2ccccc21.
What is the InChIKey of N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide?
The InChIKey is IMVSRUROKSIKED-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-2-12-19-14-10-6-7-11-15(14)21-17(19)18-16(20)13-8-4-3-5-9-13/h1,6-7,10-11,13H,3-5,8-9,12H2/b18-17-.
What are the key properties of N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide?
N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide has a molecular weight of 298.41 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide is sourced from PubChem (CID 4626305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).