3-[(4-fluorophenyl)methylamino]sulfanyl-5H-benzo[b][1,4]benzothiazepin-6-one

C20H15FN2OS2 — CID 139309727

IUPAC3-[(4-fluorophenyl)methylamino]sulfanyl-5H-benzo[b][1,4]benzothiazepin-6-one
SMILESO=C1Nc2cc(SNCc3ccc(F)cc3)ccc2Sc2ccccc21
InChIInChI=1S/C20H15FN2OS2/c21-14-7-5-13(6-8-14)12-22-26-15-9-10-19-17(11-15)23-20(24)16-3-1-2-4-18(16)25-19/h1-11,22H,12H2,(H,23,24)
InChIKeyYGQJXAZSLZHPSW-UHFFFAOYSA-N
MW382.49 g/mol
LogP5.34
Rot. Bonds4

About 3-[(4-fluorophenyl)methylamino]sulfanyl-5H-benzo[b][1,4]benzothiazepin-6-one

3-[(4-fluorophenyl)methylamino]sulfanyl-5H-benzo[b][1,4]benzothiazepin-6-one (PubChem CID 139309727) has the molecular formula C20H15FN2OS2 and a molecular weight of 382.49 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylamino]sulfanyl-5H-benzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylamino]sulfanyl-5H-benzo[b][1,4]benzothiazepin-6-one
PubChem CID139309727
Molecular FormulaC20H15FN2OS2
Molecular Weight382.49 g/mol
Exact Mass382.06
IUPAC Name3-[(4-fluorophenyl)methylamino]sulfanyl-5H-benzo[b][1,4]benzothiazepin-6-one
SMILESO=C1Nc2cc(SNCc3ccc(F)cc3)ccc2Sc2ccccc21
InChIInChI=1S/C20H15FN2OS2/c21-14-7-5-13(6-8-14)12-22-26-15-9-10-19-17(11-15)23-20(24)16-3-1-2-4-18(16)25-19/h1-11,22H,12H2,(H,23,24)
InChIKeyYGQJXAZSLZHPSW-UHFFFAOYSA-N
XLogP5.34
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.49
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluoroanilino)sulfanyl-5H-benzo[b][1,4]benzothiazepin-6-one
CID 139309488
9-fluoro-5H-benzo[b][1,4]benzothiazepin-6-one
CID 150355341
N-(2,4-difluorophenyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 46260647
3-[[4-(4-hydroxyphenyl)phenyl]methyl]-5H-benzo[b][1,4]benzothiazepin-6-one
CID 166864887
N-cyclohexyl-N-[(4-fluorophenyl)methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20885141
3-[1-[(4-methoxyphenyl)methylamino]ethenyl]-5H-benzo[b][1,4]benzothiazepin-6-one
CID 144786147
N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4167770
N-[[6-(3-fluoro-4-hydroxyphenyl)-3-pyridinyl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 166957498
6-oxo-N-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4289211
11H-benzo[c][1,5]benzothiazocine-6,12-dione
CID 134879076
3-(5-cyclohexyl-2-oxopentyl)-5H-benzo[b][1,4]benzothiazepin-6-one
CID 160999413
ethane;N-[[3-[(4-methoxyphenyl)methyl]phenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145277824

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylamino]sulfanyl-5H-benzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 3-[(4-fluorophenyl)methylamino]sulfanyl-5H-benzo[b][1,4]benzothiazepin-6-one (CID 139309727) is 3-[(4-fluorophenyl)methylamino]sulfanyl-5H-benzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methylamino]sulfanyl-5H-benzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 3-[(4-fluorophenyl)methylamino]sulfanyl-5H-benzo[b][1,4]benzothiazepin-6-one is O=C1Nc2cc(SNCc3ccc(F)cc3)ccc2Sc2ccccc21.
What is the InChIKey of 3-[(4-fluorophenyl)methylamino]sulfanyl-5H-benzo[b][1,4]benzothiazepin-6-one?
The InChIKey is YGQJXAZSLZHPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2OS2/c21-14-7-5-13(6-8-14)12-22-26-15-9-10-19-17(11-15)23-20(24)16-3-1-2-4-18(16)25-19/h1-11,22H,12H2,(H,23,24).
What are the key properties of 3-[(4-fluorophenyl)methylamino]sulfanyl-5H-benzo[b][1,4]benzothiazepin-6-one?
3-[(4-fluorophenyl)methylamino]sulfanyl-5H-benzo[b][1,4]benzothiazepin-6-one has a molecular weight of 382.49 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylamino]sulfanyl-5H-benzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 139309727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).