(2Z)-6-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-[(3-chlorophenyl)methylidene]-4-methyl-1,4-benzothiazin-3-one

C28H25Cl2N3O2S — CID 46250177

About (2Z)-6-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-[(3-chlorophenyl)methylidene]-4-methyl-1,4-benzothiazin-3-one

(2Z)-6-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-[(3-chlorophenyl)methylidene]-4-methyl-1,4-benzothiazin-3-one (PubChem CID 46250177) has the molecular formula C28H25Cl2N3O2S and a molecular weight of 538.50 g/mol. Its IUPAC name is (2Z)-6-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-[(3-chlorophenyl)methylidene]-4-methyl-1,4-benzothiazin-3-one.

Molecular Properties

• Compound Name: (2Z)-6-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-[(3-chlorophenyl)methylidene]-4-methyl-1,4-benzothiazin-3-one
• PubChem CID: 46250177
• Molecular Formula: C28H25Cl2N3O2S
• Molecular Weight: 538.50 g/mol
• Exact Mass: 537.10
• IUPAC Name: (2Z)-6-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-[(3-chlorophenyl)methylidene]-4-methyl-1,4-benzothiazin-3-one
• SMILES: Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc3c(c2)N(C)C(=O)/C(=C/c2cccc(Cl)c2)S3)CC1
• InChI: InChI=1S/C28H25Cl2N3O2S/c1-18-6-8-22(30)17-23(18)32-10-12-33(13-11-32)27(34)20-7-9-25-24(16-20)31(2)28(35)26(36-25)15-19-4-3-5-21(29)14-19/h3-9,14-17H,10-13H2,1-2H3/b26-15-
• InChIKey: CDNHCMPWHZOWGU-YSMPRRRNSA-N
• XLogP: 6.37
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.50
LogP ≤ 5	6.37
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 (2Z)-6-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-[(3-chlorophenyl)methylidene]-4-methyl-1,4-benzothiazin-3-one?

The IUPAC name of (2Z)-6-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-[(3-chlorophenyl)methylidene]-4-methyl-1,4-benzothiazin-3-one (CID 46250177) is (2Z)-6-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-[(3-chlorophenyl)methylidene]-4-methyl-1,4-benzothiazin-3-one.

What is the SMILES notation for (2Z)-6-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-[(3-chlorophenyl)methylidene]-4-methyl-1,4-benzothiazin-3-one?

The canonical SMILES for (2Z)-6-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-[(3-chlorophenyl)methylidene]-4-methyl-1,4-benzothiazin-3-one is Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc3c(c2)N(C)C(=O)/C(=C/c2cccc(Cl)c2)S3)CC1.

What is the InChIKey of (2Z)-6-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-[(3-chlorophenyl)methylidene]-4-methyl-1,4-benzothiazin-3-one?

The InChIKey is CDNHCMPWHZOWGU-YSMPRRRNSA-N. The full InChI is InChI=1S/C28H25Cl2N3O2S/c1-18-6-8-22(30)17-23(18)32-10-12-33(13-11-32)27(34)20-7-9-25-24(16-20)31(2)28(35)26(36-25)15-19-4-3-5-21(29)14-19/h3-9,14-17H,10-13H2,1-2H3/b26-15-.

What are the key properties of (2Z)-6-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-[(3-chlorophenyl)methylidene]-4-methyl-1,4-benzothiazin-3-one?

(2Z)-6-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-[(3-chlorophenyl)methylidene]-4-methyl-1,4-benzothiazin-3-one has a molecular weight of 538.50 g/mol, XLogP of 6.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-6-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-[(3-chlorophenyl)methylidene]-4-methyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 46250177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).