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

C35H32ClN3O2S — CID 3351591

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

4-[(3-chlorophenyl)methyl]-2-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzothiazin-3-one (PubChem CID 3351591) has the molecular formula C35H32ClN3O2S and a molecular weight of 594.18 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methyl]-2-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzothiazin-3-one.

Molecular Properties

• Compound Name: 4-[(3-chlorophenyl)methyl]-2-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzothiazin-3-one
• PubChem CID: 3351591
• Molecular Formula: C35H32ClN3O2S
• Molecular Weight: 594.18 g/mol
• Exact Mass: 593.19
• IUPAC Name: 4-[(3-chlorophenyl)methyl]-2-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzothiazin-3-one
• SMILES: Cc1cccc(N2CCN(C(=O)c3ccc(C=C4Sc5ccccc5N(Cc5cccc(Cl)c5)C4=O)cc3)CC2)c1C
• InChI: InChI=1S/C35H32ClN3O2S/c1-24-7-5-11-30(25(24)2)37-17-19-38(20-18-37)34(40)28-15-13-26(14-16-28)22-33-35(41)39(23-27-8-6-9-29(36)21-27)31-10-3-4-12-32(31)42-33/h3-16,21-22H,17-20,23H2,1-2H3
• InChIKey: JPYFDFSUEBKSNZ-UHFFFAOYSA-N
• XLogP: 7.60
• 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	594.18
LogP ≤ 5	7.60
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 4-[(3-chlorophenyl)methyl]-2-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzothiazin-3-one?

The IUPAC name of 4-[(3-chlorophenyl)methyl]-2-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzothiazin-3-one (CID 3351591) is 4-[(3-chlorophenyl)methyl]-2-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzothiazin-3-one.

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

The canonical SMILES for 4-[(3-chlorophenyl)methyl]-2-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzothiazin-3-one is Cc1cccc(N2CCN(C(=O)c3ccc(C=C4Sc5ccccc5N(Cc5cccc(Cl)c5)C4=O)cc3)CC2)c1C.

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

The InChIKey is JPYFDFSUEBKSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32ClN3O2S/c1-24-7-5-11-30(25(24)2)37-17-19-38(20-18-37)34(40)28-15-13-26(14-16-28)22-33-35(41)39(23-27-8-6-9-29(36)21-27)31-10-3-4-12-32(31)42-33/h3-16,21-22H,17-20,23H2,1-2H3.

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

4-[(3-chlorophenyl)methyl]-2-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzothiazin-3-one has a molecular weight of 594.18 g/mol, XLogP of 7.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-chlorophenyl)methyl]-2-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzothiazin-3-one is sourced from PubChem (CID 3351591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).