4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide

C28H25FN2O3S — CID 92657017

About 4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide

4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (PubChem CID 92657017) has the molecular formula C28H25FN2O3S and a molecular weight of 488.58 g/mol. Its IUPAC name is 4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
• PubChem CID: 92657017
• Molecular Formula: C28H25FN2O3S
• Molecular Weight: 488.58 g/mol
• Exact Mass: 488.16
• IUPAC Name: 4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
• SMILES: O=C(NC[C@H]1CCCO1)c1ccc(/C=C2\Sc3ccccc3N(Cc3ccccc3F)C2=O)cc1
• InChI: InChI=1S/C28H25FN2O3S/c29-23-8-2-1-6-21(23)18-31-24-9-3-4-10-25(24)35-26(28(31)33)16-19-11-13-20(14-12-19)27(32)30-17-22-7-5-15-34-22/h1-4,6,8-14,16,22H,5,7,15,17-18H2,(H,30,32)/b26-16-/t22-/m1/s1
• InChIKey: FMCUQMCFIPPXKO-JMTCZITHSA-N
• XLogP: 5.41
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.58
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?

The IUPAC name of 4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (CID 92657017) is 4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

What is the SMILES notation for 4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?

The canonical SMILES for 4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is O=C(NC[C@H]1CCCO1)c1ccc(/C=C2\Sc3ccccc3N(Cc3ccccc3F)C2=O)cc1.

What is the InChIKey of 4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?

The InChIKey is FMCUQMCFIPPXKO-JMTCZITHSA-N. The full InChI is InChI=1S/C28H25FN2O3S/c29-23-8-2-1-6-21(23)18-31-24-9-3-4-10-25(24)35-26(28(31)33)16-19-11-13-20(14-12-19)27(32)30-17-22-7-5-15-34-22/h1-4,6,8-14,16,22H,5,7,15,17-18H2,(H,30,32)/b26-16-/t22-/m1/s1.

What are the key properties of 4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?

4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide has a molecular weight of 488.58 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 92657017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).