(2S)-2-(2-bromophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one

C15H12BrNOS — CID 901855

IUPAC(2S)-2-(2-bromophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESO=C1C[C@@H](c2ccccc2Br)Sc2ccccc2N1
InChIInChI=1S/C15H12BrNOS/c16-11-6-2-1-5-10(11)14-9-15(18)17-12-7-3-4-8-13(12)19-14/h1-8,14H,9H2,(H,17,18)/t14-/m0/s1
InChIKeyBQMQTZXFGICBGL-AWEZNQCLSA-N
MW334.24 g/mol
LogP4.62
Rot. Bonds1

About (2S)-2-(2-bromophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one

(2S)-2-(2-bromophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 901855) has the molecular formula C15H12BrNOS and a molecular weight of 334.24 g/mol. Its IUPAC name is (2S)-2-(2-bromophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name(2S)-2-(2-bromophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID901855
Molecular FormulaC15H12BrNOS
Molecular Weight334.24 g/mol
Exact Mass332.98
IUPAC Name(2S)-2-(2-bromophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESO=C1C[C@@H](c2ccccc2Br)Sc2ccccc2N1
InChIInChI=1S/C15H12BrNOS/c16-11-6-2-1-5-10(11)14-9-15(18)17-12-7-3-4-8-13(12)19-14/h1-8,14H,9H2,(H,17,18)/t14-/m0/s1
InChIKeyBQMQTZXFGICBGL-AWEZNQCLSA-N
XLogP4.62
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-2-(2-bromophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one 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 (2S)-2-(2-bromophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of (2S)-2-(2-bromophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 901855) is (2S)-2-(2-bromophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for (2S)-2-(2-bromophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for (2S)-2-(2-bromophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one is O=C1C[C@@H](c2ccccc2Br)Sc2ccccc2N1.
What is the InChIKey of (2S)-2-(2-bromophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is BQMQTZXFGICBGL-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H12BrNOS/c16-11-6-2-1-5-10(11)14-9-15(18)17-12-7-3-4-8-13(12)19-14/h1-8,14H,9H2,(H,17,18)/t14-/m0/s1.
What are the key properties of (2S)-2-(2-bromophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
(2S)-2-(2-bromophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 334.24 g/mol, XLogP of 4.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-bromophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 901855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).