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

C36H35N3O2S — CID 46374362

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

(2E)-2-[[4-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one (PubChem CID 46374362) has the molecular formula C36H35N3O2S and a molecular weight of 573.76 g/mol. Its IUPAC name is (2E)-2-[[4-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one.

Molecular Properties

• Compound Name: (2E)-2-[[4-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one
• PubChem CID: 46374362
• Molecular Formula: C36H35N3O2S
• Molecular Weight: 573.76 g/mol
• Exact Mass: 573.24
• IUPAC Name: (2E)-2-[[4-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one
• SMILES: Cc1cccc(CN2C(=O)/C(=C\c3ccc(C(=O)N4CCN(c5cccc(C)c5)C(C)C4)cc3)Sc3ccccc32)c1
• InChI: InChI=1S/C36H35N3O2S/c1-25-8-6-10-29(20-25)24-39-32-12-4-5-13-33(32)42-34(36(39)41)22-28-14-16-30(17-15-28)35(40)37-18-19-38(27(3)23-37)31-11-7-9-26(2)21-31/h4-17,20-22,27H,18-19,23-24H2,1-3H3/b34-22+
• InChIKey: OYTRLSVBZWXMJU-PPOKSSTKSA-N
• XLogP: 7.33
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.76
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one?

The IUPAC name of (2E)-2-[[4-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one (CID 46374362) is (2E)-2-[[4-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one.

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

The canonical SMILES for (2E)-2-[[4-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one is Cc1cccc(CN2C(=O)/C(=C\c3ccc(C(=O)N4CCN(c5cccc(C)c5)C(C)C4)cc3)Sc3ccccc32)c1.

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

The InChIKey is OYTRLSVBZWXMJU-PPOKSSTKSA-N. The full InChI is InChI=1S/C36H35N3O2S/c1-25-8-6-10-29(20-25)24-39-32-12-4-5-13-33(32)42-34(36(39)41)22-28-14-16-30(17-15-28)35(40)37-18-19-38(27(3)23-37)31-11-7-9-26(2)21-31/h4-17,20-22,27H,18-19,23-24H2,1-3H3/b34-22+.

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

(2E)-2-[[4-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one has a molecular weight of 573.76 g/mol, XLogP of 7.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[[4-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 46374362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).