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

C19H13FN2OS2 — CID 139309488

IUPAC3-(4-fluoroanilino)sulfanyl-5H-benzo[b][1,4]benzothiazepin-6-one
SMILESO=C1Nc2cc(SNc3ccc(F)cc3)ccc2Sc2ccccc21
InChIInChI=1S/C19H13FN2OS2/c20-12-5-7-13(8-6-12)22-25-14-9-10-18-16(11-14)21-19(23)15-3-1-2-4-17(15)24-18/h1-11,22H,(H,21,23)
InChIKeyIAIACOFEFIQXMA-UHFFFAOYSA-N
MW368.46 g/mol
LogP5.66
Rot. Bonds3

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

3-(4-fluoroanilino)sulfanyl-5H-benzo[b][1,4]benzothiazepin-6-one (PubChem CID 139309488) has the molecular formula C19H13FN2OS2 and a molecular weight of 368.46 g/mol. Its IUPAC name is 3-(4-fluoroanilino)sulfanyl-5H-benzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name3-(4-fluoroanilino)sulfanyl-5H-benzo[b][1,4]benzothiazepin-6-one
PubChem CID139309488
Molecular FormulaC19H13FN2OS2
Molecular Weight368.46 g/mol
Exact Mass368.05
IUPAC Name3-(4-fluoroanilino)sulfanyl-5H-benzo[b][1,4]benzothiazepin-6-one
SMILESO=C1Nc2cc(SNc3ccc(F)cc3)ccc2Sc2ccccc21
InChIInChI=1S/C19H13FN2OS2/c20-12-5-7-13(8-6-12)22-25-14-9-10-18-16(11-14)21-19(23)15-3-1-2-4-17(15)24-18/h1-11,22H,(H,21,23)
InChIKeyIAIACOFEFIQXMA-UHFFFAOYSA-N
XLogP5.66
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.46
LogP ≤ 55.66
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-fluorophenyl)methylamino]sulfanyl-5H-benzo[b][1,4]benzothiazepin-6-one
CID 139309727
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
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
6-oxo-N-(3-phenylphenyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373200
1-(2-cyclohexylethyl)-3-(6-oxo-5H-benzo[b][1,4]benzothiazepin-3-yl)urea
CID 118373378
N-cyclohexyl-N-[(4-fluorophenyl)methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20885141
3-[[4-(4-hydroxyphenyl)phenyl]methyl]-5H-benzo[b][1,4]benzothiazepin-6-one
CID 166864887
6-oxo-N-pyridin-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373394
N-cyclohexyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4577044
(E)-3-(4-fluoroanilino)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 172638878

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoroanilino)sulfanyl-5H-benzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 3-(4-fluoroanilino)sulfanyl-5H-benzo[b][1,4]benzothiazepin-6-one (CID 139309488) is 3-(4-fluoroanilino)sulfanyl-5H-benzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 3-(4-fluoroanilino)sulfanyl-5H-benzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 3-(4-fluoroanilino)sulfanyl-5H-benzo[b][1,4]benzothiazepin-6-one is O=C1Nc2cc(SNc3ccc(F)cc3)ccc2Sc2ccccc21.
What is the InChIKey of 3-(4-fluoroanilino)sulfanyl-5H-benzo[b][1,4]benzothiazepin-6-one?
The InChIKey is IAIACOFEFIQXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN2OS2/c20-12-5-7-13(8-6-12)22-25-14-9-10-18-16(11-14)21-19(23)15-3-1-2-4-17(15)24-18/h1-11,22H,(H,21,23).
What are the key properties of 3-(4-fluoroanilino)sulfanyl-5H-benzo[b][1,4]benzothiazepin-6-one?
3-(4-fluoroanilino)sulfanyl-5H-benzo[b][1,4]benzothiazepin-6-one has a molecular weight of 368.46 g/mol, XLogP of 5.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoroanilino)sulfanyl-5H-benzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 139309488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).