1,3-benzothiazepine

C9H7NS — CID 57426275

IUPAC1,3-benzothiazepine
SMILESC1=Cc2ccccc2SC=N1
InChIInChI=1S/C9H7NS/c1-2-4-9-8(3-1)5-6-10-7-11-9/h1-7H
InChIKeyRZQBDIZIQNASEL-UHFFFAOYSA-N
MW161.23 g/mol
LogP2.79
Rot. Bonds

About 1,3-benzothiazepine

1,3-benzothiazepine (PubChem CID 57426275) has the molecular formula C9H7NS and a molecular weight of 161.23 g/mol. Its IUPAC name is 1,3-benzothiazepine.

Molecular Properties

Compound Name1,3-benzothiazepine
PubChem CID57426275
Molecular FormulaC9H7NS
Molecular Weight161.23 g/mol
Exact Mass161.03
IUPAC Name1,3-benzothiazepine
SMILESC1=Cc2ccccc2SC=N1
InChIInChI=1S/C9H7NS/c1-2-4-9-8(3-1)5-6-10-7-11-9/h1-7H
InChIKeyRZQBDIZIQNASEL-UHFFFAOYSA-N
XLogP2.79
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1,3-benzothiazepine 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 1,3-benzothiazepine?
The IUPAC name of 1,3-benzothiazepine (CID 57426275) is 1,3-benzothiazepine.
What is the SMILES notation for 1,3-benzothiazepine?
The canonical SMILES for 1,3-benzothiazepine is C1=Cc2ccccc2SC=N1.
What is the InChIKey of 1,3-benzothiazepine?
The InChIKey is RZQBDIZIQNASEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NS/c1-2-4-9-8(3-1)5-6-10-7-11-9/h1-7H.
What are the key properties of 1,3-benzothiazepine?
1,3-benzothiazepine has a molecular weight of 161.23 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazepine is sourced from PubChem (CID 57426275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).