1-(azepan-1-yl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethanone

C15H17ClN2OS2 — CID 23770086

IUPAC1-(azepan-1-yl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
SMILESO=C(CSc1nc2cc(Cl)ccc2s1)N1CCCCCC1
InChIInChI=1S/C15H17ClN2OS2/c16-11-5-6-13-12(9-11)17-15(21-13)20-10-14(19)18-7-3-1-2-4-8-18/h5-6,9H,1-4,7-8,10H2
InChIKeyVZSDHPBPCRDSMB-UHFFFAOYSA-N
MW340.90 g/mol
LogP4.44
Rot. Bonds3

About 1-(azepan-1-yl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethanone

1-(azepan-1-yl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethanone (PubChem CID 23770086) has the molecular formula C15H17ClN2OS2 and a molecular weight of 340.90 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
PubChem CID23770086
Molecular FormulaC15H17ClN2OS2
Molecular Weight340.90 g/mol
Exact Mass340.05
IUPAC Name1-(azepan-1-yl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
SMILESO=C(CSc1nc2cc(Cl)ccc2s1)N1CCCCCC1
InChIInChI=1S/C15H17ClN2OS2/c16-11-5-6-13-12(9-11)17-15(21-13)20-10-14(19)18-7-3-1-2-4-8-18/h5-6,9H,1-4,7-8,10H2
InChIKeyVZSDHPBPCRDSMB-UHFFFAOYSA-N
XLogP4.44
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.90
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 2350970
1-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-N-phenylpiperidine-4-carboxamide
CID 24569710
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2381977
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-phenothiazin-10-ylethanone
CID 4687926
(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7795906
5-[4-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 38745341
(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 7700605
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(cyclopentylcarbamoyl)acetamide
CID 5111057
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
CID 1379298
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 5024075
N-butan-2-yl-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 3940496
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 23737671

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethanone (CID 23770086) is 1-(azepan-1-yl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethanone is O=C(CSc1nc2cc(Cl)ccc2s1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethanone?
The InChIKey is VZSDHPBPCRDSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2OS2/c16-11-5-6-13-12(9-11)17-15(21-13)20-10-14(19)18-7-3-1-2-4-8-18/h5-6,9H,1-4,7-8,10H2.
What are the key properties of 1-(azepan-1-yl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethanone?
1-(azepan-1-yl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethanone has a molecular weight of 340.90 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 23770086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).