2,4-difluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

C18H11F2N3O3S — CID 118373566

About 2,4-difluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

2,4-difluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 118373566) has the molecular formula C18H11F2N3O3S and a molecular weight of 387.37 g/mol. Its IUPAC name is 2,4-difluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: 2,4-difluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 118373566
• Molecular Formula: C18H11F2N3O3S
• Molecular Weight: 387.37 g/mol
• Exact Mass: 387.05
• IUPAC Name: 2,4-difluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: O=C1Nc2c(cc(F)c(C(=O)NCc3cnco3)c2F)Sc2ccccc21
• InChI: InChI=1S/C18H11F2N3O3S/c19-11-5-13-16(23-17(24)10-3-1-2-4-12(10)27-13)15(20)14(11)18(25)22-7-9-6-21-8-26-9/h1-6,8H,7H2,(H,22,25)(H,23,24)
• InChIKey: QINRXLPSLOJHHI-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 84.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.37
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of 2,4-difluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 118373566) is 2,4-difluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

What is the SMILES notation for 2,4-difluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for 2,4-difluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is O=C1Nc2c(cc(F)c(C(=O)NCc3cnco3)c2F)Sc2ccccc21.

What is the InChIKey of 2,4-difluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?

The InChIKey is QINRXLPSLOJHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F2N3O3S/c19-11-5-13-16(23-17(24)10-3-1-2-4-12(10)27-13)15(20)14(11)18(25)22-7-9-6-21-8-26-9/h1-6,8H,7H2,(H,22,25)(H,23,24).

What are the key properties of 2,4-difluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?

2,4-difluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 387.37 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-difluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 118373566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).