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

C27H25FN2O3S — CID 46249986

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

4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(3-methoxypropyl)benzamide (PubChem CID 46249986) has the molecular formula C27H25FN2O3S and a molecular weight of 476.57 g/mol. Its IUPAC name is 4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(3-methoxypropyl)benzamide.

Molecular Properties

• Compound Name: 4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(3-methoxypropyl)benzamide
• PubChem CID: 46249986
• Molecular Formula: C27H25FN2O3S
• Molecular Weight: 476.57 g/mol
• Exact Mass: 476.16
• IUPAC Name: 4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(3-methoxypropyl)benzamide
• SMILES: COCCCNC(=O)c1ccc(/C=C2\Sc3ccccc3N(Cc3ccccc3F)C2=O)cc1
• InChI: InChI=1S/C27H25FN2O3S/c1-33-16-6-15-29-26(31)20-13-11-19(12-14-20)17-25-27(32)30(18-21-7-2-3-8-22(21)28)23-9-4-5-10-24(23)34-25/h2-5,7-14,17H,6,15-16,18H2,1H3,(H,29,31)/b25-17-
• InChIKey: NXESPKJRRRZJHW-UQQQWYQISA-N
• XLogP: 5.27
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.57
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-methoxypropyl)benzamide?

The IUPAC name of 4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(3-methoxypropyl)benzamide (CID 46249986) is 4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(3-methoxypropyl)benzamide.

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

The canonical SMILES for 4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(3-methoxypropyl)benzamide is COCCCNC(=O)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-(3-methoxypropyl)benzamide?

The InChIKey is NXESPKJRRRZJHW-UQQQWYQISA-N. The full InChI is InChI=1S/C27H25FN2O3S/c1-33-16-6-15-29-26(31)20-13-11-19(12-14-20)17-25-27(32)30(18-21-7-2-3-8-22(21)28)23-9-4-5-10-24(23)34-25/h2-5,7-14,17H,6,15-16,18H2,1H3,(H,29,31)/b25-17-.

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

4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(3-methoxypropyl)benzamide has a molecular weight of 476.57 g/mol, XLogP of 5.27, 8 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-(3-methoxypropyl)benzamide is sourced from PubChem (CID 46249986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).