5-methyl-2-phenyl-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-one

C17H14F3NOS — CID 132936882

IUPAC5-methyl-2-phenyl-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCN1C(=O)CC(c2ccccc2)Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C17H14F3NOS/c1-21-13-9-12(17(18,19)20)7-8-14(13)23-15(10-16(21)22)11-5-3-2-4-6-11/h2-9,15H,10H2,1H3
InChIKeyOQBROUCGHJZXKX-UHFFFAOYSA-N
MW337.37 g/mol
LogP4.91
Rot. Bonds1

About 5-methyl-2-phenyl-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-one

5-methyl-2-phenyl-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 132936882) has the molecular formula C17H14F3NOS and a molecular weight of 337.37 g/mol. Its IUPAC name is 5-methyl-2-phenyl-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name5-methyl-2-phenyl-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID132936882
Molecular FormulaC17H14F3NOS
Molecular Weight337.37 g/mol
Exact Mass337.07
IUPAC Name5-methyl-2-phenyl-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCN1C(=O)CC(c2ccccc2)Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C17H14F3NOS/c1-21-13-9-12(17(18,19)20)7-8-14(13)23-15(10-16(21)22)11-5-3-2-4-6-11/h2-9,15H,10H2,1H3
InChIKeyOQBROUCGHJZXKX-UHFFFAOYSA-N
XLogP4.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-6-phenyl-2-sulfanylidene-1,3-thiazinan-4-one
CID 14142764
2,5-dimethyl-7-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82232869
2-[(2S)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 92667324
2-(diethylamino)-1-[2-phenyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 159355179
[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-phenylmethanone
CID 55731771
2-amino-1-methyl-4-[3-(trifluoromethyl)phenyl]-4,5-dihydropyrimidin-6-one;1,1-difluoroethylbenzene
CID 145459414
5-[(3-fluorophenyl)methyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one
CID 20878146
tert-butyl 4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepine-5-carboxylate
CID 132936879
2-[(2R)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 92667323
2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 40775347
2-(3-methylphenyl)-5-phenyl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
CID 4229508
(6R)-6-(2-methoxyphenyl)-11-methyl-9-oxo-2-(trifluoromethyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid
CID 125177773

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-phenyl-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of 5-methyl-2-phenyl-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-one (CID 132936882) is 5-methyl-2-phenyl-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for 5-methyl-2-phenyl-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for 5-methyl-2-phenyl-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-one is CN1C(=O)CC(c2ccccc2)Sc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 5-methyl-2-phenyl-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is OQBROUCGHJZXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NOS/c1-21-13-9-12(17(18,19)20)7-8-14(13)23-15(10-16(21)22)11-5-3-2-4-6-11/h2-9,15H,10H2,1H3.
What are the key properties of 5-methyl-2-phenyl-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
5-methyl-2-phenyl-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 337.37 g/mol, XLogP of 4.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-phenyl-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 132936882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).