1,3-benzothiazol-2-ylmethyl 1-cyanocyclohexane-1-carboxylate

C16H16N2O2S — CID 60584037

IUPAC1,3-benzothiazol-2-ylmethyl 1-cyanocyclohexane-1-carboxylate
SMILESN#CC1(C(=O)OCc2nc3ccccc3s2)CCCCC1
InChIInChI=1S/C16H16N2O2S/c17-11-16(8-4-1-5-9-16)15(19)20-10-14-18-12-6-2-3-7-13(12)21-14/h2-3,6-7H,1,4-5,8-10H2
InChIKeyWOJUPJYKRFWLFN-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.81
Rot. Bonds3

About 1,3-benzothiazol-2-ylmethyl 1-cyanocyclohexane-1-carboxylate

1,3-benzothiazol-2-ylmethyl 1-cyanocyclohexane-1-carboxylate (PubChem CID 60584037) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 1-cyanocyclohexane-1-carboxylate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 1-cyanocyclohexane-1-carboxylate
PubChem CID60584037
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name1,3-benzothiazol-2-ylmethyl 1-cyanocyclohexane-1-carboxylate
SMILESN#CC1(C(=O)OCc2nc3ccccc3s2)CCCCC1
InChIInChI=1S/C16H16N2O2S/c17-11-16(8-4-1-5-9-16)15(19)20-10-14-18-12-6-2-3-7-13(12)21-14/h2-3,6-7H,1,4-5,8-10H2
InChIKeyWOJUPJYKRFWLFN-UHFFFAOYSA-N
XLogP3.81
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,3-benzothiazol-2-ylmethyl 1-cyanocyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carbonitrile
CID 113435213
1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carbonitrile
CID 104632299
1,3-benzothiazol-2-ylmethyl cyclobutanecarboxylate
CID 78760113
1-(1,3-benzothiazol-2-ylmethyl)cycloheptane-1-carboxylic acid
CID 43470940
1,3-benzothiazol-2-ylmethyl 3-cyclohexylpropanoate
CID 2397721
(4-chlorophenyl)methyl 1-cyanocyclohexane-1-carboxylate
CID 60584159
1,3-benzothiazol-2-ylmethyl 2-(2,6-dichlorophenyl)acetate
CID 2391041
2-(1,3-benzothiazol-2-yl)-1-(1-methoxycyclopentyl)ethanone
CID 104610095
1,3-benzothiazol-2-ylmethyl 2-(4-methylphenyl)acetate
CID 60604347
1,3-benzothiazol-2-ylmethyl 2-(4-phenylphenyl)acetate
CID 7703664
1,3-benzothiazol-2-ylmethyl 2-(benzylsulfonylamino)acetate
CID 31706891
quinolin-8-ylmethyl 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
CID 16580446

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 1-cyanocyclohexane-1-carboxylate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 1-cyanocyclohexane-1-carboxylate (CID 60584037) is 1,3-benzothiazol-2-ylmethyl 1-cyanocyclohexane-1-carboxylate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 1-cyanocyclohexane-1-carboxylate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 1-cyanocyclohexane-1-carboxylate is N#CC1(C(=O)OCc2nc3ccccc3s2)CCCCC1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 1-cyanocyclohexane-1-carboxylate?
The InChIKey is WOJUPJYKRFWLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c17-11-16(8-4-1-5-9-16)15(19)20-10-14-18-12-6-2-3-7-13(12)21-14/h2-3,6-7H,1,4-5,8-10H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 1-cyanocyclohexane-1-carboxylate?
1,3-benzothiazol-2-ylmethyl 1-cyanocyclohexane-1-carboxylate has a molecular weight of 300.38 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 1-cyanocyclohexane-1-carboxylate is sourced from PubChem (CID 60584037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).