3-(1,3-benzothiazol-2-yl)cyclopentan-1-one

C12H11NOS — CID 164678956

IUPAC3-(1,3-benzothiazol-2-yl)cyclopentan-1-one
SMILESO=C1CCC(c2nc3ccccc3s2)C1
InChIInChI=1S/C12H11NOS/c14-9-6-5-8(7-9)12-13-10-3-1-2-4-11(10)15-12/h1-4,8H,5-7H2
InChIKeyPEBBJWVNWPDMJR-UHFFFAOYSA-N
MW217.29 g/mol
LogP3.13
Rot. Bonds1

About 3-(1,3-benzothiazol-2-yl)cyclopentan-1-one

3-(1,3-benzothiazol-2-yl)cyclopentan-1-one (PubChem CID 164678956) has the molecular formula C12H11NOS and a molecular weight of 217.29 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)cyclopentan-1-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)cyclopentan-1-one
PubChem CID164678956
Molecular FormulaC12H11NOS
Molecular Weight217.29 g/mol
Exact Mass217.06
IUPAC Name3-(1,3-benzothiazol-2-yl)cyclopentan-1-one
SMILESO=C1CCC(c2nc3ccccc3s2)C1
InChIInChI=1S/C12H11NOS/c14-9-6-5-8(7-9)12-13-10-3-1-2-4-11(10)15-12/h1-4,8H,5-7H2
InChIKeyPEBBJWVNWPDMJR-UHFFFAOYSA-N
XLogP3.13
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1,3-benzothiazol-2-yl)cyclohexan-1-one
CID 116999899
CID 174477252
CID 174477252
3-(1,3-benzothiazol-2-yl)cyclobutan-1-amine
CID 116999894
carbanide;cyclopentane;bis(2-cyclopentyl-1,3-benzothiazole);iron;iron(2+);methanone;rhenium
CID 162273563
4-(1,3-benzothiazol-2-yloxy)cyclohexan-1-one
CID 138676550
3-(6-bromo-1,3-benzothiazol-2-yl)cyclobutan-1-one
CID 67145925
3-(1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid
CID 103551576
5-(1,3-benzothiazol-2-yl)-1-methylpyrrolidin-2-one
CID 132524174
2-[(3S)-piperidin-3-yl]-1,3-benzothiazole
CID 2121164
(5R)-5-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 9234582
methyl 4-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 102537570
[4-(1,3-benzothiazol-2-yl)-2-oxopiperidin-1-yl]-benzylphosphinic acid
CID 70424622

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)cyclopentan-1-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)cyclopentan-1-one (CID 164678956) is 3-(1,3-benzothiazol-2-yl)cyclopentan-1-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)cyclopentan-1-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)cyclopentan-1-one is O=C1CCC(c2nc3ccccc3s2)C1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)cyclopentan-1-one?
The InChIKey is PEBBJWVNWPDMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NOS/c14-9-6-5-8(7-9)12-13-10-3-1-2-4-11(10)15-12/h1-4,8H,5-7H2.
What are the key properties of 3-(1,3-benzothiazol-2-yl)cyclopentan-1-one?
3-(1,3-benzothiazol-2-yl)cyclopentan-1-one has a molecular weight of 217.29 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)cyclopentan-1-one is sourced from PubChem (CID 164678956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).