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

C30H30N2O4S — CID 92697183

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

(2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzothiazine-6-carboxamide (PubChem CID 92697183) has the molecular formula C30H30N2O4S and a molecular weight of 514.65 g/mol. Its IUPAC name is (2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzothiazine-6-carboxamide.

Molecular Properties

• Compound Name: (2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzothiazine-6-carboxamide
• PubChem CID: 92697183
• Molecular Formula: C30H30N2O4S
• Molecular Weight: 514.65 g/mol
• Exact Mass: 514.19
• IUPAC Name: (2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzothiazine-6-carboxamide
• SMILES: CCOc1ccc(/C=C2/Sc3ccc(C(=O)N[C@@H]4CCCc5ccccc54)cc3N(C)C2=O)cc1OC
• InChI: InChI=1S/C30H30N2O4S/c1-4-36-25-14-12-19(16-26(25)35-3)17-28-30(34)32(2)24-18-21(13-15-27(24)37-28)29(33)31-23-11-7-9-20-8-5-6-10-22(20)23/h5-6,8,10,12-18,23H,4,7,9,11H2,1-3H3,(H,31,33)/b28-17+/t23-/m1/s1
• InChIKey: VXXCONIOABOARF-ZVMZLPNLSA-N
• XLogP: 6.01
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.65
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzothiazine-6-carboxamide?

The IUPAC name of (2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzothiazine-6-carboxamide (CID 92697183) is (2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzothiazine-6-carboxamide.

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

The canonical SMILES for (2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzothiazine-6-carboxamide is CCOc1ccc(/C=C2/Sc3ccc(C(=O)N[C@@H]4CCCc5ccccc54)cc3N(C)C2=O)cc1OC.

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

The InChIKey is VXXCONIOABOARF-ZVMZLPNLSA-N. The full InChI is InChI=1S/C30H30N2O4S/c1-4-36-25-14-12-19(16-26(25)35-3)17-28-30(34)32(2)24-18-21(13-15-27(24)37-28)29(33)31-23-11-7-9-20-8-5-6-10-22(20)23/h5-6,8,10,12-18,23H,4,7,9,11H2,1-3H3,(H,31,33)/b28-17+/t23-/m1/s1.

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

(2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzothiazine-6-carboxamide has a molecular weight of 514.65 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 92697183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).