N-[4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide

C23H18F3N3O4S — CID 43038209

About N-[4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide

N-[4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide (PubChem CID 43038209) has the molecular formula C23H18F3N3O4S and a molecular weight of 489.48 g/mol. Its IUPAC name is N-[4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
• PubChem CID: 43038209
• Molecular Formula: C23H18F3N3O4S
• Molecular Weight: 489.48 g/mol
• Exact Mass: 489.10
• IUPAC Name: N-[4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
• SMILES: O=C(CCN1C(=O)CSc2ccccc21)Nc1ccc(NC(=O)c2ccco2)cc1C(F)(F)F
• InChI: InChI=1S/C23H18F3N3O4S/c24-23(25,26)15-12-14(27-22(32)18-5-3-11-33-18)7-8-16(15)28-20(30)9-10-29-17-4-1-2-6-19(17)34-13-21(29)31/h1-8,11-12H,9-10,13H2,(H,27,32)(H,28,30)
• InChIKey: MAFCDXZHHAAQMZ-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 91.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.48
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide?

The IUPAC name of N-[4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide (CID 43038209) is N-[4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide.

What is the SMILES notation for N-[4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide?

The canonical SMILES for N-[4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide is O=C(CCN1C(=O)CSc2ccccc21)Nc1ccc(NC(=O)c2ccco2)cc1C(F)(F)F.

What is the InChIKey of N-[4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide?

The InChIKey is MAFCDXZHHAAQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O4S/c24-23(25,26)15-12-14(27-22(32)18-5-3-11-33-18)7-8-16(15)28-20(30)9-10-29-17-4-1-2-6-19(17)34-13-21(29)31/h1-8,11-12H,9-10,13H2,(H,27,32)(H,28,30).

What are the key properties of N-[4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide?

N-[4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide has a molecular weight of 489.48 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 43038209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).