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

C28H26N4O4S — CID 46250278

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

(2Z)-4-methyl-2-[(3-methylphenyl)methylidene]-6-[4-(4-nitrophenyl)piperazine-1-carbonyl]-1,4-benzothiazin-3-one (PubChem CID 46250278) has the molecular formula C28H26N4O4S and a molecular weight of 514.61 g/mol. Its IUPAC name is (2Z)-4-methyl-2-[(3-methylphenyl)methylidene]-6-[4-(4-nitrophenyl)piperazine-1-carbonyl]-1,4-benzothiazin-3-one.

Molecular Properties

• Compound Name: (2Z)-4-methyl-2-[(3-methylphenyl)methylidene]-6-[4-(4-nitrophenyl)piperazine-1-carbonyl]-1,4-benzothiazin-3-one
• PubChem CID: 46250278
• Molecular Formula: C28H26N4O4S
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.17
• IUPAC Name: (2Z)-4-methyl-2-[(3-methylphenyl)methylidene]-6-[4-(4-nitrophenyl)piperazine-1-carbonyl]-1,4-benzothiazin-3-one
• SMILES: Cc1cccc(/C=C2\Sc3ccc(C(=O)N4CCN(c5ccc([N+](=O)[O-])cc5)CC4)cc3N(C)C2=O)c1
• InChI: InChI=1S/C28H26N4O4S/c1-19-4-3-5-20(16-19)17-26-28(34)29(2)24-18-21(6-11-25(24)37-26)27(33)31-14-12-30(13-15-31)22-7-9-23(10-8-22)32(35)36/h3-11,16-18H,12-15H2,1-2H3/b26-17-
• InChIKey: WUKOJNBMOBXWBZ-ONUIUJJFSA-N
• XLogP: 4.98
• TPSA: 87.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-4-methyl-2-[(3-methylphenyl)methylidene]-6-[4-(4-nitrophenyl)piperazine-1-carbonyl]-1,4-benzothiazin-3-one?

The IUPAC name of (2Z)-4-methyl-2-[(3-methylphenyl)methylidene]-6-[4-(4-nitrophenyl)piperazine-1-carbonyl]-1,4-benzothiazin-3-one (CID 46250278) is (2Z)-4-methyl-2-[(3-methylphenyl)methylidene]-6-[4-(4-nitrophenyl)piperazine-1-carbonyl]-1,4-benzothiazin-3-one.

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

The canonical SMILES for (2Z)-4-methyl-2-[(3-methylphenyl)methylidene]-6-[4-(4-nitrophenyl)piperazine-1-carbonyl]-1,4-benzothiazin-3-one is Cc1cccc(/C=C2\Sc3ccc(C(=O)N4CCN(c5ccc([N+](=O)[O-])cc5)CC4)cc3N(C)C2=O)c1.

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

The InChIKey is WUKOJNBMOBXWBZ-ONUIUJJFSA-N. The full InChI is InChI=1S/C28H26N4O4S/c1-19-4-3-5-20(16-19)17-26-28(34)29(2)24-18-21(6-11-25(24)37-26)27(33)31-14-12-30(13-15-31)22-7-9-23(10-8-22)32(35)36/h3-11,16-18H,12-15H2,1-2H3/b26-17-.

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

(2Z)-4-methyl-2-[(3-methylphenyl)methylidene]-6-[4-(4-nitrophenyl)piperazine-1-carbonyl]-1,4-benzothiazin-3-one has a molecular weight of 514.61 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-4-methyl-2-[(3-methylphenyl)methylidene]-6-[4-(4-nitrophenyl)piperazine-1-carbonyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 46250278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).