1-(1,3-benzothiazol-2-ylmethyl)-4-ethylcyclohexane-1-carboxylic acid

C17H21NO2S — CID 104632347

IUPAC1-(1,3-benzothiazol-2-ylmethyl)-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(Cc2nc3ccccc3s2)(C(=O)O)CC1
InChIInChI=1S/C17H21NO2S/c1-2-12-7-9-17(10-8-12,16(19)20)11-15-18-13-5-3-4-6-14(13)21-15/h3-6,12H,2,7-11H2,1H3,(H,19,20)
InChIKeyKIFLLMDWPHWSEO-UHFFFAOYSA-N
MW303.43 g/mol
LogP4.51
Rot. Bonds4

About 1-(1,3-benzothiazol-2-ylmethyl)-4-ethylcyclohexane-1-carboxylic acid

1-(1,3-benzothiazol-2-ylmethyl)-4-ethylcyclohexane-1-carboxylic acid (PubChem CID 104632347) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)-4-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)-4-ethylcyclohexane-1-carboxylic acid
PubChem CID104632347
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(Cc2nc3ccccc3s2)(C(=O)O)CC1
InChIInChI=1S/C17H21NO2S/c1-2-12-7-9-17(10-8-12,16(19)20)11-15-18-13-5-3-4-6-14(13)21-15/h3-6,12H,2,7-11H2,1H3,(H,19,20)
InChIKeyKIFLLMDWPHWSEO-UHFFFAOYSA-N
XLogP4.51
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(1,3-benzothiazol-2-ylmethyl)-4-ethylcyclohexane-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

1-(1,3-benzothiazol-2-ylmethyl)cycloheptane-1-carboxylic acid
CID 43470940
3-(1,3-benzothiazol-2-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid
CID 104632352
1-(1,3-benzothiazol-2-ylmethyl)-4-methylcyclohexan-1-ol
CID 79818993
1-(1,3-benzothiazol-2-ylmethyl)-N-butylcyclopentane-1-carboxamide
CID 43021084
2-[2-(4-ethylpiperidin-1-yl)ethyl]-1,3-benzothiazole
CID 22989637
3-(1,3-benzothiazol-2-ylmethyl)-3-methylcyclopentan-1-ol
CID 116539918
1-(1,3-benzothiazol-2-ylmethyl)-2-ethylcyclohexan-1-amine
CID 79819494
N-(3-acetamidophenyl)-1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxamide
CID 9319098
1-[(5-bromo-1,3-benzothiazol-2-yl)methyl]cyclopentane-1-carboxylic acid
CID 43470958
1-(1,3-benzothiazol-2-ylmethyl)-N-(tetrazolidin-5-yl)cyclopentane-1-carboxamide
CID 134063872
1-(1,3-benzothiazol-2-ylmethyl)-3-methylcyclobutan-1-ol
CID 103564355
[1-(1,3-benzothiazol-2-ylmethyl)cyclopentyl]-(4-phenylpiperazin-1-yl)methanone
CID 39954191

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-4-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-4-ethylcyclohexane-1-carboxylic acid (CID 104632347) is 1-(1,3-benzothiazol-2-ylmethyl)-4-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)-4-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)-4-ethylcyclohexane-1-carboxylic acid is CCC1CCC(Cc2nc3ccccc3s2)(C(=O)O)CC1.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)-4-ethylcyclohexane-1-carboxylic acid?
The InChIKey is KIFLLMDWPHWSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-2-12-7-9-17(10-8-12,16(19)20)11-15-18-13-5-3-4-6-14(13)21-15/h3-6,12H,2,7-11H2,1H3,(H,19,20).
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)-4-ethylcyclohexane-1-carboxylic acid?
1-(1,3-benzothiazol-2-ylmethyl)-4-ethylcyclohexane-1-carboxylic acid has a molecular weight of 303.43 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethyl)-4-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 104632347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).