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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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).