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

C29H29FN2O2S2 — CID 6257575

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

4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(3-propylsulfanylpropyl)benzamide (PubChem CID 6257575) has the molecular formula C29H29FN2O2S2 and a molecular weight of 520.70 g/mol. Its IUPAC name is 4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(3-propylsulfanylpropyl)benzamide.

Molecular Properties

• Compound Name: 4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(3-propylsulfanylpropyl)benzamide
• PubChem CID: 6257575
• Molecular Formula: C29H29FN2O2S2
• Molecular Weight: 520.70 g/mol
• Exact Mass: 520.17
• IUPAC Name: 4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(3-propylsulfanylpropyl)benzamide
• SMILES: CCCSCCCNC(=O)c1ccc(/C=C2/Sc3ccccc3N(Cc3ccccc3F)C2=O)cc1
• InChI: InChI=1S/C29H29FN2O2S2/c1-2-17-35-18-7-16-31-28(33)22-14-12-21(13-15-22)19-27-29(34)32(20-23-8-3-4-9-24(23)30)25-10-5-6-11-26(25)36-27/h3-6,8-15,19H,2,7,16-18,20H2,1H3,(H,31,33)/b27-19+
• InChIKey: DJTUVOHOSBIFGT-ZXVVBBHZSA-N
• XLogP: 6.77
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.70
LogP ≤ 5	6.77
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-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(3-propylsulfanylpropyl)benzamide?

The IUPAC name of 4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(3-propylsulfanylpropyl)benzamide (CID 6257575) is 4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(3-propylsulfanylpropyl)benzamide.

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

The canonical SMILES for 4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(3-propylsulfanylpropyl)benzamide is CCCSCCCNC(=O)c1ccc(/C=C2/Sc3ccccc3N(Cc3ccccc3F)C2=O)cc1.

What is the InChIKey of 4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(3-propylsulfanylpropyl)benzamide?

The InChIKey is DJTUVOHOSBIFGT-ZXVVBBHZSA-N. The full InChI is InChI=1S/C29H29FN2O2S2/c1-2-17-35-18-7-16-31-28(33)22-14-12-21(13-15-22)19-27-29(34)32(20-23-8-3-4-9-24(23)30)25-10-5-6-11-26(25)36-27/h3-6,8-15,19H,2,7,16-18,20H2,1H3,(H,31,33)/b27-19+.

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

4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(3-propylsulfanylpropyl)benzamide has a molecular weight of 520.70 g/mol, XLogP of 6.77, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(3-propylsulfanylpropyl)benzamide is sourced from PubChem (CID 6257575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).