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

C15H12FNOS — CID 646061

IUPAC2-(4-fluorophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESO=C1CC(c2ccc(F)cc2)Sc2ccccc2N1
InChIInChI=1S/C15H12FNOS/c16-11-7-5-10(6-8-11)14-9-15(18)17-12-3-1-2-4-13(12)19-14/h1-8,14H,9H2,(H,17,18)
InChIKeyFIZINKOICXKDAQ-UHFFFAOYSA-N
MW273.33 g/mol
LogP4.00
Rot. Bonds1

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

2-(4-fluorophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 646061) has the molecular formula C15H12FNOS and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID646061
Molecular FormulaC15H12FNOS
Molecular Weight273.33 g/mol
Exact Mass273.06
IUPAC Name2-(4-fluorophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESO=C1CC(c2ccc(F)cc2)Sc2ccccc2N1
InChIInChI=1S/C15H12FNOS/c16-11-7-5-10(6-8-11)14-9-15(18)17-12-3-1-2-4-13(12)19-14/h1-8,14H,9H2,(H,17,18)
InChIKeyFIZINKOICXKDAQ-UHFFFAOYSA-N
XLogP4.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of 2-(4-fluorophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 646061) is 2-(4-fluorophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for 2-(4-fluorophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for 2-(4-fluorophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one is O=C1CC(c2ccc(F)cc2)Sc2ccccc2N1.
What is the InChIKey of 2-(4-fluorophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is FIZINKOICXKDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNOS/c16-11-7-5-10(6-8-11)14-9-15(18)17-12-3-1-2-4-13(12)19-14/h1-8,14H,9H2,(H,17,18).
What are the key properties of 2-(4-fluorophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
2-(4-fluorophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 273.33 g/mol, XLogP of 4.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 646061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).