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

C29H30N2O2S — CID 46373973

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

N-(3-methylbutyl)-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide (PubChem CID 46373973) has the molecular formula C29H30N2O2S and a molecular weight of 470.64 g/mol. Its IUPAC name is N-(3-methylbutyl)-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide.

Molecular Properties

• Compound Name: N-(3-methylbutyl)-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
• PubChem CID: 46373973
• Molecular Formula: C29H30N2O2S
• Molecular Weight: 470.64 g/mol
• Exact Mass: 470.20
• IUPAC Name: N-(3-methylbutyl)-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
• SMILES: Cc1cccc(CN2C(=O)/C(=C\c3ccc(C(=O)NCCC(C)C)cc3)Sc3ccccc32)c1
• InChI: InChI=1S/C29H30N2O2S/c1-20(2)15-16-30-28(32)24-13-11-22(12-14-24)18-27-29(33)31(19-23-8-6-7-21(3)17-23)25-9-4-5-10-26(25)34-27/h4-14,17-18,20H,15-16,19H2,1-3H3,(H,30,32)/b27-18+
• InChIKey: ZNJOTXDVWQTEBS-OVVQPSECSA-N
• XLogP: 6.45
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.64
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide?

The IUPAC name of N-(3-methylbutyl)-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide (CID 46373973) is N-(3-methylbutyl)-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide.

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

The canonical SMILES for N-(3-methylbutyl)-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide is Cc1cccc(CN2C(=O)/C(=C\c3ccc(C(=O)NCCC(C)C)cc3)Sc3ccccc32)c1.

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

The InChIKey is ZNJOTXDVWQTEBS-OVVQPSECSA-N. The full InChI is InChI=1S/C29H30N2O2S/c1-20(2)15-16-30-28(32)24-13-11-22(12-14-24)18-27-29(33)31(19-23-8-6-7-21(3)17-23)25-9-4-5-10-26(25)34-27/h4-14,17-18,20H,15-16,19H2,1-3H3,(H,30,32)/b27-18+.

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

N-(3-methylbutyl)-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide has a molecular weight of 470.64 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylbutyl)-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide is sourced from PubChem (CID 46373973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).