(2E)-N-[(1R)-1-(4-butoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide

C30H32N2O4S — CID 92697016

About (2E)-N-[(1R)-1-(4-butoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide

(2E)-N-[(1R)-1-(4-butoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 92697016) has the molecular formula C30H32N2O4S and a molecular weight of 516.66 g/mol. Its IUPAC name is (2E)-N-[(1R)-1-(4-butoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

• Compound Name: (2E)-N-[(1R)-1-(4-butoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
• PubChem CID: 92697016
• Molecular Formula: C30H32N2O4S
• Molecular Weight: 516.66 g/mol
• Exact Mass: 516.21
• IUPAC Name: (2E)-N-[(1R)-1-(4-butoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
• SMILES: CCCCOc1ccc([C@@H](C)NC(=O)c2ccc3c(c2)N(C)C(=O)/C(=C\c2ccc(OC)cc2)S3)cc1
• InChI: InChI=1S/C30H32N2O4S/c1-5-6-17-36-25-14-9-22(10-15-25)20(2)31-29(33)23-11-16-27-26(19-23)32(3)30(34)28(37-27)18-21-7-12-24(35-4)13-8-21/h7-16,18-20H,5-6,17H2,1-4H3,(H,31,33)/b28-18+/t20-/m1/s1
• InChIKey: PYELXRLHVMTUES-CLCAUBNZSA-N
• XLogP: 6.47
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.66
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (2E)-N-[(1R)-1-(4-butoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?

The IUPAC name of (2E)-N-[(1R)-1-(4-butoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide (CID 92697016) is (2E)-N-[(1R)-1-(4-butoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide.

What is the SMILES notation for (2E)-N-[(1R)-1-(4-butoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?

The canonical SMILES for (2E)-N-[(1R)-1-(4-butoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide is CCCCOc1ccc([C@@H](C)NC(=O)c2ccc3c(c2)N(C)C(=O)/C(=C\c2ccc(OC)cc2)S3)cc1.

What is the InChIKey of (2E)-N-[(1R)-1-(4-butoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?

The InChIKey is PYELXRLHVMTUES-CLCAUBNZSA-N. The full InChI is InChI=1S/C30H32N2O4S/c1-5-6-17-36-25-14-9-22(10-15-25)20(2)31-29(33)23-11-16-27-26(19-23)32(3)30(34)28(37-27)18-21-7-12-24(35-4)13-8-21/h7-16,18-20H,5-6,17H2,1-4H3,(H,31,33)/b28-18+/t20-/m1/s1.

What are the key properties of (2E)-N-[(1R)-1-(4-butoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?

(2E)-N-[(1R)-1-(4-butoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 516.66 g/mol, XLogP of 6.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-N-[(1R)-1-(4-butoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 92697016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).