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

C15H13NOS — CID 738643

IUPAC(2S)-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESO=C1C[C@@H](c2ccccc2)Sc2ccccc2N1
InChIInChI=1S/C15H13NOS/c17-15-10-14(11-6-2-1-3-7-11)18-13-9-5-4-8-12(13)16-15/h1-9,14H,10H2,(H,16,17)/t14-/m0/s1
InChIKeyXIJZRXDBTDOULF-AWEZNQCLSA-N
MW255.34 g/mol
LogP3.86
Rot. Bonds1

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

(2S)-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 738643) has the molecular formula C15H13NOS and a molecular weight of 255.34 g/mol. Its IUPAC name is (2S)-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name(2S)-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID738643
Molecular FormulaC15H13NOS
Molecular Weight255.34 g/mol
Exact Mass255.07
IUPAC Name(2S)-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESO=C1C[C@@H](c2ccccc2)Sc2ccccc2N1
InChIInChI=1S/C15H13NOS/c17-15-10-14(11-6-2-1-3-7-11)18-13-9-5-4-8-12(13)16-15/h1-9,14H,10H2,(H,16,17)/t14-/m0/s1
InChIKeyXIJZRXDBTDOULF-AWEZNQCLSA-N
XLogP3.86
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(3-bromophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 6923688
(2S)-2-(2-bromophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 901855
(2R)-2-(2-bromophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 901854
N-[4-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-2-yl)phenyl]prop-2-enamide
CID 166629177
2-imino-6-phenyl-1,3-thiazinan-4-one
CID 171370249
(3Z)-3-(2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene)-4H-chromen-2-one
CID 102384441
(2R,3R)-3-hydroxy-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 13327107
3-hydroxy-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 3242458
(2S)-2-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-2-yl)amino]-4-phenylbutanoic acid
CID 70506110
(7S)-7-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 42559090
(3Z)-3-[2-(4-chlorophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene]-4H-chromen-2-one
CID 102384442
4,5-diphenyl-3,4-dihydro-1H-quinolin-2-one
CID 66827790

Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of (2S)-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 738643) is (2S)-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for (2S)-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for (2S)-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is O=C1C[C@@H](c2ccccc2)Sc2ccccc2N1.
What is the InChIKey of (2S)-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is XIJZRXDBTDOULF-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H13NOS/c17-15-10-14(11-6-2-1-3-7-11)18-13-9-5-4-8-12(13)16-15/h1-9,14H,10H2,(H,16,17)/t14-/m0/s1.
What are the key properties of (2S)-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
(2S)-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 255.34 g/mol, XLogP of 3.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 738643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).