2-(1,3-benzothiazol-2-ylcarbamoyl)cyclohexane-1-carboxylic acid

C15H16N2O3S — CID 4153811

IUPAC2-(1,3-benzothiazol-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C15H16N2O3S/c18-13(9-5-1-2-6-10(9)14(19)20)17-15-16-11-7-3-4-8-12(11)21-15/h3-4,7-10H,1-2,5-6H2,(H,19,20)(H,16,17,18)
InChIKeyHCHGYOVZWHVSDY-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.13
Rot. Bonds3

About 2-(1,3-benzothiazol-2-ylcarbamoyl)cyclohexane-1-carboxylic acid

2-(1,3-benzothiazol-2-ylcarbamoyl)cyclohexane-1-carboxylic acid (PubChem CID 4153811) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylcarbamoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
PubChem CID4153811
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name2-(1,3-benzothiazol-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C15H16N2O3S/c18-13(9-5-1-2-6-10(9)14(19)20)17-15-16-11-7-3-4-8-12(11)21-15/h3-4,7-10H,1-2,5-6H2,(H,19,20)(H,16,17,18)
InChIKeyHCHGYOVZWHVSDY-UHFFFAOYSA-N
XLogP3.13
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 835551
2-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2932211
2-amino-N-(1,3-benzothiazol-2-yl)cyclopentane-1-carboxamide;hydrochloride
CID 119672105
1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide
CID 171722456
(1S,6R)-6-(1,3-benzothiazol-2-ylcarbamoyl)-4-chlorocyclohex-3-ene-1-carboxylic acid
CID 969772
(1S,2R,3S,4S)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98563078
5-(1,3-benzothiazol-2-ylcarbamoyl)oxolane-2-carboxylic acid
CID 102687647
N-(1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 2836976
1-(1,3-benzothiazol-2-yl)-3-cycloheptylurea
CID 30264876
trans-(1S,2S)-2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 753063
(2R)-N-(1,3-benzothiazol-2-yl)-2-cyclopentyl-2-phenylacetamide
CID 940434
N-(1,3-benzothiazol-2-yl)-2-cyclohexylacetamide
CID 806702

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylcarbamoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(1,3-benzothiazol-2-ylcarbamoyl)cyclohexane-1-carboxylic acid (CID 4153811) is 2-(1,3-benzothiazol-2-ylcarbamoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylcarbamoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylcarbamoyl)cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1C(=O)Nc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylcarbamoyl)cyclohexane-1-carboxylic acid?
The InChIKey is HCHGYOVZWHVSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c18-13(9-5-1-2-6-10(9)14(19)20)17-15-16-11-7-3-4-8-12(11)21-15/h3-4,7-10H,1-2,5-6H2,(H,19,20)(H,16,17,18).
What are the key properties of 2-(1,3-benzothiazol-2-ylcarbamoyl)cyclohexane-1-carboxylic acid?
2-(1,3-benzothiazol-2-ylcarbamoyl)cyclohexane-1-carboxylic acid has a molecular weight of 304.37 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylcarbamoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 4153811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).