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

C34H30FN3O2S — CID 46374241

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

(2E)-2-[[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one (PubChem CID 46374241) has the molecular formula C34H30FN3O2S and a molecular weight of 563.70 g/mol. Its IUPAC name is (2E)-2-[[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one.

Molecular Properties

• Compound Name: (2E)-2-[[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one
• PubChem CID: 46374241
• Molecular Formula: C34H30FN3O2S
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.20
• IUPAC Name: (2E)-2-[[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one
• SMILES: Cc1cccc(CN2C(=O)/C(=C\c3ccc(C(=O)N4CCN(c5ccc(F)cc5)CC4)cc3)Sc3ccccc32)c1
• InChI: InChI=1S/C34H30FN3O2S/c1-24-5-4-6-26(21-24)23-38-30-7-2-3-8-31(30)41-32(34(38)40)22-25-9-11-27(12-10-25)33(39)37-19-17-36(18-20-37)29-15-13-28(35)14-16-29/h2-16,21-22H,17-20,23H2,1H3/b32-22+
• InChIKey: JRJOEZPYEFFRPU-WEMUVCOSSA-N
• XLogP: 6.78
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	6.78
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-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one?

The IUPAC name of (2E)-2-[[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one (CID 46374241) is (2E)-2-[[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one.

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

The canonical SMILES for (2E)-2-[[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one is Cc1cccc(CN2C(=O)/C(=C\c3ccc(C(=O)N4CCN(c5ccc(F)cc5)CC4)cc3)Sc3ccccc32)c1.

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

The InChIKey is JRJOEZPYEFFRPU-WEMUVCOSSA-N. The full InChI is InChI=1S/C34H30FN3O2S/c1-24-5-4-6-26(21-24)23-38-30-7-2-3-8-31(30)41-32(34(38)40)22-25-9-11-27(12-10-25)33(39)37-19-17-36(18-20-37)29-15-13-28(35)14-16-29/h2-16,21-22H,17-20,23H2,1H3/b32-22+.

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

(2E)-2-[[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one has a molecular weight of 563.70 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 46374241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).