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

C15H16ClNO2S — CID 79472385

IUPACethyl 1-(5-chloro-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(c2nc3cc(Cl)ccc3s2)CCCC1
InChIInChI=1S/C15H16ClNO2S/c1-2-19-14(18)15(7-3-4-8-15)13-17-11-9-10(16)5-6-12(11)20-13/h5-6,9H,2-4,7-8H2,1H3
InChIKeyZUGIYRDKRPVUPJ-UHFFFAOYSA-N
MW309.82 g/mol
LogP4.32
Rot. Bonds3

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

ethyl 1-(5-chloro-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylate (PubChem CID 79472385) has the molecular formula C15H16ClNO2S and a molecular weight of 309.82 g/mol. Its IUPAC name is ethyl 1-(5-chloro-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-chloro-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylate
PubChem CID79472385
Molecular FormulaC15H16ClNO2S
Molecular Weight309.82 g/mol
Exact Mass309.06
IUPAC Nameethyl 1-(5-chloro-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(c2nc3cc(Cl)ccc3s2)CCCC1
InChIInChI=1S/C15H16ClNO2S/c1-2-19-14(18)15(7-3-4-8-15)13-17-11-9-10(16)5-6-12(11)20-13/h5-6,9H,2-4,7-8H2,1H3
InChIKeyZUGIYRDKRPVUPJ-UHFFFAOYSA-N
XLogP4.32
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-Chloro-1,3-benzothiazol-2-yl)propanoic acid
CID 7131995
3-[(5-Chloro-1,3-benzothiazol-2-yl)sulfanyl]-5,5-dimethyl-2-cyclohexen-1-one
CID 2817247
3-[(5-Chloro-1,3-benzothiazol-2-yl)sulfanyl]oxolan-2-one
CID 2997986
rac-2-[(5-Chloro-1,3-benzothiazol-2-yl)thio]pentanoic Acid
CID 44479188
Ethyl 5-chloro-1,3-benzothiazole-2-carboxylate
CID 63357893
Methyl 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanoate
CID 391590
Ethyl 2-(5-chloro-1,3-benzothiazol-2-YL)acetate
CID 58622425
Ethyl 2-(5-chloro-1,3-benzothiazol-2-yl)-2,2-difluoroacetate
CID 117975546
3-(5-Chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoate;hydroiodide
CID 171376076
Ethyl 1-(5-fluoro-1,3-benzothiazol-2-yl)cyclobutane-1-carboxylate
CID 79471236
Ethyl 1-(6-fluoro-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylate
CID 79471532
Ethyl 2-ethyl-2-(6-fluoro-1,3-benzothiazol-2-yl)butanoate
CID 79471713

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-chloro-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-(5-chloro-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylate (CID 79472385) is ethyl 1-(5-chloro-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-(5-chloro-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-(5-chloro-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylate is CCOC(=O)C1(c2nc3cc(Cl)ccc3s2)CCCC1.
What is the InChIKey of ethyl 1-(5-chloro-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylate?
The InChIKey is ZUGIYRDKRPVUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2S/c1-2-19-14(18)15(7-3-4-8-15)13-17-11-9-10(16)5-6-12(11)20-13/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of ethyl 1-(5-chloro-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylate?
ethyl 1-(5-chloro-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylate has a molecular weight of 309.82 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-chloro-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylate is sourced from PubChem (CID 79472385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).