6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylic acid

C14H13NO2S — CID 4912821

IUPAC6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1c1nc2ccccc2s1
InChIInChI=1S/C14H13NO2S/c16-14(17)10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)18-13/h1-4,7-10H,5-6H2,(H,16,17)
InChIKeyWWZWHMKDOILESF-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.43
Rot. Bonds2

About 6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylic acid

6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 4912821) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylic acid
PubChem CID4912821
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Name6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1c1nc2ccccc2s1
InChIInChI=1S/C14H13NO2S/c16-14(17)10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)18-13/h1-4,7-10H,5-6H2,(H,16,17)
InChIKeyWWZWHMKDOILESF-UHFFFAOYSA-N
XLogP3.43
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylic acid 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

2-(2-Benzothiazolylthio)acetic acid
CID 80525
3-(1,3-Benzothiazol-2-ylsulfanyl)propanoic acid
CID 224561
4-(1,3-Benzothiazol-2-yl)butanoic acid
CID 829788
4-Methyl-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2899851
(1,3-Benzothiazol-2-yl)acetic acid
CID 4961664
3-(1,3-Benzothiazol-2-yl)propanoic acid
CID 770976
Benzothiazol-2-YL-acetic acid ethyl ester
CID 359796
3-(5-Chloro-1,3-benzothiazol-2-yl)propanoic acid
CID 7131995
2-(1,3-Benzothiazol-2-yl)benzoic acid
CID 242620
Ethyl 3-(2-benzothiazolyl) pyruvate
CID 236243
Methyl 4-(1,3-benzothiazol-2-yl)butanoate
CID 661084
3-(1,3-Benzothiazol-2-yl)-2-methoxypropanoic acid
CID 2941514

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylic acid (CID 4912821) is 6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1c1nc2ccccc2s1.
What is the InChIKey of 6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is WWZWHMKDOILESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S/c16-14(17)10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)18-13/h1-4,7-10H,5-6H2,(H,16,17).
What are the key properties of 6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylic acid?
6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 259.33 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 4912821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).