ethyl 1-(5-methyl-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylate

C16H19NO2S — CID 79472492

IUPACethyl 1-(5-methyl-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(c2nc3cc(C)ccc3s2)CCCC1
InChIInChI=1S/C16H19NO2S/c1-3-19-15(18)16(8-4-5-9-16)14-17-12-10-11(2)6-7-13(12)20-14/h6-7,10H,3-5,8-9H2,1-2H3
InChIKeyOCNZEPLAMRDKCD-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.98
Rot. Bonds3

About ethyl 1-(5-methyl-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylate

ethyl 1-(5-methyl-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylate (PubChem CID 79472492) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is ethyl 1-(5-methyl-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-methyl-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylate
PubChem CID79472492
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Nameethyl 1-(5-methyl-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(c2nc3cc(C)ccc3s2)CCCC1
InChIInChI=1S/C16H19NO2S/c1-3-19-15(18)16(8-4-5-9-16)14-17-12-10-11(2)6-7-13(12)20-14/h6-7,10H,3-5,8-9H2,1-2H3
InChIKeyOCNZEPLAMRDKCD-UHFFFAOYSA-N
XLogP3.98
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 1-(5-methyl-1,3-benzothiazol-2-yl)cyclopentane-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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-methyl-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-(5-methyl-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylate (CID 79472492) is ethyl 1-(5-methyl-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-(5-methyl-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-(5-methyl-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylate is CCOC(=O)C1(c2nc3cc(C)ccc3s2)CCCC1.
What is the InChIKey of ethyl 1-(5-methyl-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylate?
The InChIKey is OCNZEPLAMRDKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-3-19-15(18)16(8-4-5-9-16)14-17-12-10-11(2)6-7-13(12)20-14/h6-7,10H,3-5,8-9H2,1-2H3.
What are the key properties of ethyl 1-(5-methyl-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylate?
ethyl 1-(5-methyl-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylate has a molecular weight of 289.40 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-methyl-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylate is sourced from PubChem (CID 79472492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).