2-(4-fluorophenyl)-4-oxo-5H-1,5-benzothiazepine-3-carbonitrile

C16H9FN2OS — CID 21176575

IUPAC2-(4-fluorophenyl)-4-oxo-5H-1,5-benzothiazepine-3-carbonitrile
SMILESN#CC1=C(c2ccc(F)cc2)Sc2ccccc2NC1=O
InChIInChI=1S/C16H9FN2OS/c17-11-7-5-10(6-8-11)15-12(9-18)16(20)19-13-3-1-2-4-14(13)21-15/h1-8H,(H,19,20)
InChIKeyHYUKBWIGNQZJFS-UHFFFAOYSA-N
MW296.33 g/mol
LogP3.80
Rot. Bonds1

About 2-(4-fluorophenyl)-4-oxo-5H-1,5-benzothiazepine-3-carbonitrile

2-(4-fluorophenyl)-4-oxo-5H-1,5-benzothiazepine-3-carbonitrile (PubChem CID 21176575) has the molecular formula C16H9FN2OS and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-oxo-5H-1,5-benzothiazepine-3-carbonitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-oxo-5H-1,5-benzothiazepine-3-carbonitrile
PubChem CID21176575
Molecular FormulaC16H9FN2OS
Molecular Weight296.33 g/mol
Exact Mass296.04
IUPAC Name2-(4-fluorophenyl)-4-oxo-5H-1,5-benzothiazepine-3-carbonitrile
SMILESN#CC1=C(c2ccc(F)cc2)Sc2ccccc2NC1=O
InChIInChI=1S/C16H9FN2OS/c17-11-7-5-10(6-8-11)15-12(9-18)16(20)19-13-3-1-2-4-14(13)21-15/h1-8H,(H,19,20)
InChIKeyHYUKBWIGNQZJFS-UHFFFAOYSA-N
XLogP3.80
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-oxo-5H-1,5-benzothiazepine-3-carbonitrile?
The IUPAC name of 2-(4-fluorophenyl)-4-oxo-5H-1,5-benzothiazepine-3-carbonitrile (CID 21176575) is 2-(4-fluorophenyl)-4-oxo-5H-1,5-benzothiazepine-3-carbonitrile.
What is the SMILES notation for 2-(4-fluorophenyl)-4-oxo-5H-1,5-benzothiazepine-3-carbonitrile?
The canonical SMILES for 2-(4-fluorophenyl)-4-oxo-5H-1,5-benzothiazepine-3-carbonitrile is N#CC1=C(c2ccc(F)cc2)Sc2ccccc2NC1=O.
What is the InChIKey of 2-(4-fluorophenyl)-4-oxo-5H-1,5-benzothiazepine-3-carbonitrile?
The InChIKey is HYUKBWIGNQZJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9FN2OS/c17-11-7-5-10(6-8-11)15-12(9-18)16(20)19-13-3-1-2-4-14(13)21-15/h1-8H,(H,19,20).
What are the key properties of 2-(4-fluorophenyl)-4-oxo-5H-1,5-benzothiazepine-3-carbonitrile?
2-(4-fluorophenyl)-4-oxo-5H-1,5-benzothiazepine-3-carbonitrile has a molecular weight of 296.33 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-oxo-5H-1,5-benzothiazepine-3-carbonitrile is sourced from PubChem (CID 21176575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).