9-fluoro-5H-benzo[b][1,4]benzothiazepin-6-one

C13H8FNOS — CID 150355341

IUPAC9-fluoro-5H-benzo[b][1,4]benzothiazepin-6-one
SMILESO=C1Nc2ccccc2Sc2cc(F)ccc21
InChIInChI=1S/C13H8FNOS/c14-8-5-6-9-12(7-8)17-11-4-2-1-3-10(11)15-13(9)16/h1-7H,(H,15,16)
InChIKeyGUPGUKZYTOCKNR-UHFFFAOYSA-N
MW245.28 g/mol
LogP3.54
Rot. Bonds

About 9-fluoro-5H-benzo[b][1,4]benzothiazepin-6-one

9-fluoro-5H-benzo[b][1,4]benzothiazepin-6-one (PubChem CID 150355341) has the molecular formula C13H8FNOS and a molecular weight of 245.28 g/mol. Its IUPAC name is 9-fluoro-5H-benzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name9-fluoro-5H-benzo[b][1,4]benzothiazepin-6-one
PubChem CID150355341
Molecular FormulaC13H8FNOS
Molecular Weight245.28 g/mol
Exact Mass245.03
IUPAC Name9-fluoro-5H-benzo[b][1,4]benzothiazepin-6-one
SMILESO=C1Nc2ccccc2Sc2cc(F)ccc21
InChIInChI=1S/C13H8FNOS/c14-8-5-6-9-12(7-8)17-11-4-2-1-3-10(11)15-13(9)16/h1-7H,(H,15,16)
InChIKeyGUPGUKZYTOCKNR-UHFFFAOYSA-N
XLogP3.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate
CID 13013924
3-(4-fluoroanilino)sulfanyl-5H-benzo[b][1,4]benzothiazepin-6-one
CID 139309488
N-(2,4-difluorophenyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 46260647
2-fluoro-6H-benzo[b][1]benzothiepin-5-one
CID 12624148
3-[(4-fluorophenyl)methylamino]sulfanyl-5H-benzo[b][1,4]benzothiazepin-6-one
CID 139309727
11H-benzo[c][1,5]benzothiazocine-6,12-dione
CID 134879076
ethane;(2E)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)-4H-1,4-benzothiazin-3-one
CID 91164404
ethane;(2Z)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)-4H-1,4-benzothiazin-3-one
CID 91495993
2-(4-fluorophenyl)-4-oxo-5H-1,5-benzothiazepine-3-carbonitrile
CID 21176575
benzene;5-fluoroisoindole-1,3-dione
CID 174849792
ethane;10H-phenothiazine
CID 90730014
copper;10H-phenothiazine;hydrochloride
CID 70634229

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-5H-benzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 9-fluoro-5H-benzo[b][1,4]benzothiazepin-6-one (CID 150355341) is 9-fluoro-5H-benzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 9-fluoro-5H-benzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 9-fluoro-5H-benzo[b][1,4]benzothiazepin-6-one is O=C1Nc2ccccc2Sc2cc(F)ccc21.
What is the InChIKey of 9-fluoro-5H-benzo[b][1,4]benzothiazepin-6-one?
The InChIKey is GUPGUKZYTOCKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FNOS/c14-8-5-6-9-12(7-8)17-11-4-2-1-3-10(11)15-13(9)16/h1-7H,(H,15,16).
What are the key properties of 9-fluoro-5H-benzo[b][1,4]benzothiazepin-6-one?
9-fluoro-5H-benzo[b][1,4]benzothiazepin-6-one has a molecular weight of 245.28 g/mol, XLogP of 3.54, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-5H-benzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 150355341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).