(2E)-2-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one

C33H28N2O2S — CID 46373971

About (2E)-2-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one

(2E)-2-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one (PubChem CID 46373971) has the molecular formula C33H28N2O2S and a molecular weight of 516.67 g/mol. Its IUPAC name is (2E)-2-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one.

Molecular Properties

• Compound Name: (2E)-2-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one
• PubChem CID: 46373971
• Molecular Formula: C33H28N2O2S
• Molecular Weight: 516.67 g/mol
• Exact Mass: 516.19
• IUPAC Name: (2E)-2-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one
• SMILES: Cc1cccc(CN2C(=O)/C(=C\c3ccc(C(=O)N4CCc5ccccc5C4)cc3)Sc3ccccc32)c1
• InChI: InChI=1S/C33H28N2O2S/c1-23-7-6-8-25(19-23)21-35-29-11-4-5-12-30(29)38-31(33(35)37)20-24-13-15-27(16-14-24)32(36)34-18-17-26-9-2-3-10-28(26)22-34/h2-16,19-20H,17-18,21-22H2,1H3/b31-20+
• InChIKey: NHIZVHZPMZAIQK-AJBULDERSA-N
• XLogP: 6.87
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.67
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
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 (2E)-2-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one?

The IUPAC name of (2E)-2-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one (CID 46373971) is (2E)-2-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one.

What is the SMILES notation for (2E)-2-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one?

The canonical SMILES for (2E)-2-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one is Cc1cccc(CN2C(=O)/C(=C\c3ccc(C(=O)N4CCc5ccccc5C4)cc3)Sc3ccccc32)c1.

What is the InChIKey of (2E)-2-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one?

The InChIKey is NHIZVHZPMZAIQK-AJBULDERSA-N. The full InChI is InChI=1S/C33H28N2O2S/c1-23-7-6-8-25(19-23)21-35-29-11-4-5-12-30(29)38-31(33(35)37)20-24-13-15-27(16-14-24)32(36)34-18-17-26-9-2-3-10-28(26)22-34/h2-16,19-20H,17-18,21-22H2,1H3/b31-20+.

What are the key properties of (2E)-2-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one?

(2E)-2-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one has a molecular weight of 516.67 g/mol, XLogP of 6.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 46373971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).