methyl 2-[(2Z)-2-[(4-acetyloxy-3,5-ditert-butylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetate

C28H33NO5S — CID 70270380

About methyl 2-[(2Z)-2-[(4-acetyloxy-3,5-ditert-butylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetate

methyl 2-[(2Z)-2-[(4-acetyloxy-3,5-ditert-butylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetate (PubChem CID 70270380) has the molecular formula C28H33NO5S and a molecular weight of 495.64 g/mol. Its IUPAC name is methyl 2-[(2Z)-2-[(4-acetyloxy-3,5-ditert-butylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(2Z)-2-[(4-acetyloxy-3,5-ditert-butylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetate
• PubChem CID: 70270380
• Molecular Formula: C28H33NO5S
• Molecular Weight: 495.64 g/mol
• Exact Mass: 495.21
• IUPAC Name: methyl 2-[(2Z)-2-[(4-acetyloxy-3,5-ditert-butylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetate
• SMILES: COC(=O)CN1C(=O)/C(=C/c2cc(C(C)(C)C)c(OC(C)=O)c(C(C)(C)C)c2)Sc2ccccc21
• InChI: InChI=1S/C28H33NO5S/c1-17(30)34-25-19(27(2,3)4)13-18(14-20(25)28(5,6)7)15-23-26(32)29(16-24(31)33-8)21-11-9-10-12-22(21)35-23/h9-15H,16H2,1-8H3/b23-15-
• InChIKey: QCNGQAMQZHFVKH-HAHDFKILSA-N
• XLogP: 5.86
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.64
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2Z)-2-[(4-acetyloxy-3,5-ditert-butylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetate?

The IUPAC name of methyl 2-[(2Z)-2-[(4-acetyloxy-3,5-ditert-butylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetate (CID 70270380) is methyl 2-[(2Z)-2-[(4-acetyloxy-3,5-ditert-butylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetate.

What is the SMILES notation for methyl 2-[(2Z)-2-[(4-acetyloxy-3,5-ditert-butylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetate?

The canonical SMILES for methyl 2-[(2Z)-2-[(4-acetyloxy-3,5-ditert-butylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetate is COC(=O)CN1C(=O)/C(=C/c2cc(C(C)(C)C)c(OC(C)=O)c(C(C)(C)C)c2)Sc2ccccc21.

What is the InChIKey of methyl 2-[(2Z)-2-[(4-acetyloxy-3,5-ditert-butylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetate?

The InChIKey is QCNGQAMQZHFVKH-HAHDFKILSA-N. The full InChI is InChI=1S/C28H33NO5S/c1-17(30)34-25-19(27(2,3)4)13-18(14-20(25)28(5,6)7)15-23-26(32)29(16-24(31)33-8)21-11-9-10-12-22(21)35-23/h9-15H,16H2,1-8H3/b23-15-.

What are the key properties of methyl 2-[(2Z)-2-[(4-acetyloxy-3,5-ditert-butylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetate?

methyl 2-[(2Z)-2-[(4-acetyloxy-3,5-ditert-butylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetate has a molecular weight of 495.64 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2Z)-2-[(4-acetyloxy-3,5-ditert-butylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetate is sourced from PubChem (CID 70270380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).