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

C15H12BrNOS — CID 6923688

IUPAC(2R)-2-(3-bromophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESO=C1C[C@H](c2cccc(Br)c2)Sc2ccccc2N1
InChIInChI=1S/C15H12BrNOS/c16-11-5-3-4-10(8-11)14-9-15(18)17-12-6-1-2-7-13(12)19-14/h1-8,14H,9H2,(H,17,18)/t14-/m1/s1
InChIKeyRLDSBJDBRGYFHJ-CQSZACIVSA-N
MW334.24 g/mol
LogP4.62
Rot. Bonds1

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

(2R)-2-(3-bromophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 6923688) has the molecular formula C15H12BrNOS and a molecular weight of 334.24 g/mol. Its IUPAC name is (2R)-2-(3-bromophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name(2R)-2-(3-bromophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID6923688
Molecular FormulaC15H12BrNOS
Molecular Weight334.24 g/mol
Exact Mass332.98
IUPAC Name(2R)-2-(3-bromophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESO=C1C[C@H](c2cccc(Br)c2)Sc2ccccc2N1
InChIInChI=1S/C15H12BrNOS/c16-11-5-3-4-10(8-11)14-9-15(18)17-12-6-1-2-7-13(12)19-14/h1-8,14H,9H2,(H,17,18)/t14-/m1/s1
InChIKeyRLDSBJDBRGYFHJ-CQSZACIVSA-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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-bromophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of (2R)-2-(3-bromophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 6923688) is (2R)-2-(3-bromophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for (2R)-2-(3-bromophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for (2R)-2-(3-bromophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one is O=C1C[C@H](c2cccc(Br)c2)Sc2ccccc2N1.
What is the InChIKey of (2R)-2-(3-bromophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is RLDSBJDBRGYFHJ-CQSZACIVSA-N. The full InChI is InChI=1S/C15H12BrNOS/c16-11-5-3-4-10(8-11)14-9-15(18)17-12-6-1-2-7-13(12)19-14/h1-8,14H,9H2,(H,17,18)/t14-/m1/s1.
What are the key properties of (2R)-2-(3-bromophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
(2R)-2-(3-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 (2R)-2-(3-bromophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 6923688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).