1-methyl-5-phenyl-5H-4,1-benzothiazepin-2-one

C16H15NOS — CID 71349191

IUPAC1-methyl-5-phenyl-5H-4,1-benzothiazepin-2-one
SMILESCN1C(=O)CSC(c2ccccc2)c2ccccc21
InChIInChI=1S/C16H15NOS/c1-17-14-10-6-5-9-13(14)16(19-11-15(17)18)12-7-3-2-4-8-12/h2-10,16H,11H2,1H3
InChIKeyNHMPABQTNMSVGR-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.49
Rot. Bonds1

About 1-methyl-5-phenyl-5H-4,1-benzothiazepin-2-one

1-methyl-5-phenyl-5H-4,1-benzothiazepin-2-one (PubChem CID 71349191) has the molecular formula C16H15NOS and a molecular weight of 269.37 g/mol. Its IUPAC name is 1-methyl-5-phenyl-5H-4,1-benzothiazepin-2-one.

Molecular Properties

Compound Name1-methyl-5-phenyl-5H-4,1-benzothiazepin-2-one
PubChem CID71349191
Molecular FormulaC16H15NOS
Molecular Weight269.37 g/mol
Exact Mass269.09
IUPAC Name1-methyl-5-phenyl-5H-4,1-benzothiazepin-2-one
SMILESCN1C(=O)CSC(c2ccccc2)c2ccccc21
InChIInChI=1S/C16H15NOS/c1-17-14-10-6-5-9-13(14)16(19-11-15(17)18)12-7-3-2-4-8-12/h2-10,16H,11H2,1H3
InChIKeyNHMPABQTNMSVGR-UHFFFAOYSA-N
XLogP3.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-phenyl-5H-4,1-benzothiazepin-2-one?
The IUPAC name of 1-methyl-5-phenyl-5H-4,1-benzothiazepin-2-one (CID 71349191) is 1-methyl-5-phenyl-5H-4,1-benzothiazepin-2-one.
What is the SMILES notation for 1-methyl-5-phenyl-5H-4,1-benzothiazepin-2-one?
The canonical SMILES for 1-methyl-5-phenyl-5H-4,1-benzothiazepin-2-one is CN1C(=O)CSC(c2ccccc2)c2ccccc21.
What is the InChIKey of 1-methyl-5-phenyl-5H-4,1-benzothiazepin-2-one?
The InChIKey is NHMPABQTNMSVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NOS/c1-17-14-10-6-5-9-13(14)16(19-11-15(17)18)12-7-3-2-4-8-12/h2-10,16H,11H2,1H3.
What are the key properties of 1-methyl-5-phenyl-5H-4,1-benzothiazepin-2-one?
1-methyl-5-phenyl-5H-4,1-benzothiazepin-2-one has a molecular weight of 269.37 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-phenyl-5H-4,1-benzothiazepin-2-one is sourced from PubChem (CID 71349191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).