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

C33H29N3O4S — CID 46374226

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

(2E)-2-[[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(2-methylphenyl)methyl]-1,4-benzothiazin-3-one (PubChem CID 46374226) has the molecular formula C33H29N3O4S and a molecular weight of 563.68 g/mol. Its IUPAC name is (2E)-2-[[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(2-methylphenyl)methyl]-1,4-benzothiazin-3-one.

Molecular Properties

• Compound Name: (2E)-2-[[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(2-methylphenyl)methyl]-1,4-benzothiazin-3-one
• PubChem CID: 46374226
• Molecular Formula: C33H29N3O4S
• Molecular Weight: 563.68 g/mol
• Exact Mass: 563.19
• IUPAC Name: (2E)-2-[[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(2-methylphenyl)methyl]-1,4-benzothiazin-3-one
• SMILES: Cc1ccccc1CN1C(=O)/C(=C\c2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc2)Sc2ccccc21
• InChI: InChI=1S/C33H29N3O4S/c1-23-7-2-3-8-26(23)22-36-27-9-4-5-11-29(27)41-30(33(36)39)21-24-12-14-25(15-13-24)31(37)34-16-18-35(19-17-34)32(38)28-10-6-20-40-28/h2-15,20-21H,16-19,22H2,1H3/b30-21+
• InChIKey: ZAKBBMGQPDOLDX-MWAVMZGNSA-N
• XLogP: 5.87
• TPSA: 74.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.68
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
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-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(2-methylphenyl)methyl]-1,4-benzothiazin-3-one?

The IUPAC name of (2E)-2-[[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(2-methylphenyl)methyl]-1,4-benzothiazin-3-one (CID 46374226) is (2E)-2-[[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(2-methylphenyl)methyl]-1,4-benzothiazin-3-one.

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

The canonical SMILES for (2E)-2-[[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(2-methylphenyl)methyl]-1,4-benzothiazin-3-one is Cc1ccccc1CN1C(=O)/C(=C\c2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc2)Sc2ccccc21.

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

The InChIKey is ZAKBBMGQPDOLDX-MWAVMZGNSA-N. The full InChI is InChI=1S/C33H29N3O4S/c1-23-7-2-3-8-26(23)22-36-27-9-4-5-11-29(27)41-30(33(36)39)21-24-12-14-25(15-13-24)31(37)34-16-18-35(19-17-34)32(38)28-10-6-20-40-28/h2-15,20-21H,16-19,22H2,1H3/b30-21+.

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

(2E)-2-[[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(2-methylphenyl)methyl]-1,4-benzothiazin-3-one has a molecular weight of 563.68 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(2-methylphenyl)methyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 46374226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).