1-(1,3-benzothiazol-2-ylsulfanylmethyl)azepan-2-one

C14H16N2OS2 — CID 659684

IUPAC1-(1,3-benzothiazol-2-ylsulfanylmethyl)azepan-2-one
SMILESO=C1CCCCCN1CSc1nc2ccccc2s1
InChIInChI=1S/C14H16N2OS2/c17-13-8-2-1-5-9-16(13)10-18-14-15-11-6-3-4-7-12(11)19-14/h3-4,6-7H,1-2,5,8-10H2
InChIKeyKRMYPFNABQFRFT-UHFFFAOYSA-N
MW292.43 g/mol
LogP3.75
Rot. Bonds3

About 1-(1,3-benzothiazol-2-ylsulfanylmethyl)azepan-2-one

1-(1,3-benzothiazol-2-ylsulfanylmethyl)azepan-2-one (PubChem CID 659684) has the molecular formula C14H16N2OS2 and a molecular weight of 292.43 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylsulfanylmethyl)azepan-2-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylsulfanylmethyl)azepan-2-one
PubChem CID659684
Molecular FormulaC14H16N2OS2
Molecular Weight292.43 g/mol
Exact Mass292.07
IUPAC Name1-(1,3-benzothiazol-2-ylsulfanylmethyl)azepan-2-one
SMILESO=C1CCCCCN1CSc1nc2ccccc2s1
InChIInChI=1S/C14H16N2OS2/c17-13-8-2-1-5-9-16(13)10-18-14-15-11-6-3-4-7-12(11)19-14/h3-4,6-7H,1-2,5,8-10H2
InChIKeyKRMYPFNABQFRFT-UHFFFAOYSA-N
XLogP3.75
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(1,3-benzothiazol-2-ylsulfanylmethyl)azepan-2-one 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

2-Benzothiazolyl diethyldithiocarbamate
CID 7229
N,N-Diisopropyl-2-benzothiazolesulfenamide
CID 7228
1-(Benzthiazol-2-ylthio)-propan-2-one
CID 252398
ST050344
CID 567790
(1R,2R)-2-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 10269099
2-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclopentylacetamide
CID 755801
2-(1,3-Benzothiazol-2-ylsulfanyl)-1-(morpholin-4-yl)ethanone
CID 660098
2-Benzothiazolyl N,N-dimethylcarbamodithioate
CID 18914
3-(1,3-Benzothiazol-2-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2095566
2-(1,3-benzothiazol-2-ylsulfanyl)-N,N-dimethylethanamine
CID 435595
2-(1,3-Benzothiazol-2-ylsulfanyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 973052
4-(1,3-benzothiazol-2-yl)-N-phenylbutanamide
CID 854758

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylsulfanylmethyl)azepan-2-one?
The IUPAC name of 1-(1,3-benzothiazol-2-ylsulfanylmethyl)azepan-2-one (CID 659684) is 1-(1,3-benzothiazol-2-ylsulfanylmethyl)azepan-2-one.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylsulfanylmethyl)azepan-2-one?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylsulfanylmethyl)azepan-2-one is O=C1CCCCCN1CSc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylsulfanylmethyl)azepan-2-one?
The InChIKey is KRMYPFNABQFRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS2/c17-13-8-2-1-5-9-16(13)10-18-14-15-11-6-3-4-7-12(11)19-14/h3-4,6-7H,1-2,5,8-10H2.
What are the key properties of 1-(1,3-benzothiazol-2-ylsulfanylmethyl)azepan-2-one?
1-(1,3-benzothiazol-2-ylsulfanylmethyl)azepan-2-one has a molecular weight of 292.43 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylsulfanylmethyl)azepan-2-one is sourced from PubChem (CID 659684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).