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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Related Compounds

ethane;(2Z)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)-4H-1,4-benzothiazin-3-one
CID 91495993
ethane;(2E)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)-4H-1,4-benzothiazin-3-one
CID 91164404
9-fluoro-5H-benzo[b][1,4]benzothiazepin-6-one
CID 150355341
3-(chloromethyl)-2-phenyl-5H-1,5-benzothiazepin-4-one
CID 13154638
ethane;10H-phenothiazine
CID 90730014
copper;10H-phenothiazine;hydrochloride
CID 70634229
2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 4278965
3-(4-fluoroanilino)sulfanyl-5H-benzo[b][1,4]benzothiazepin-6-one
CID 139309488
2-[4-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]acetonitrile
CID 126115119
3,3-dimethyl-4H-1,4-benzothiazin-2-one
CID 115094877
N-[(4-fluorophenyl)methyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide
CID 3485358
3-[(4-fluorophenyl)methylamino]sulfanyl-5H-benzo[b][1,4]benzothiazepin-6-one
CID 139309727

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).