(2Z)-2-[(4-methylphenyl)methylidene]-4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one

C28H26N4O4S — CID 46372601

About (2Z)-2-[(4-methylphenyl)methylidene]-4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one

(2Z)-2-[(4-methylphenyl)methylidene]-4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one (PubChem CID 46372601) has the molecular formula C28H26N4O4S and a molecular weight of 514.61 g/mol. Its IUPAC name is (2Z)-2-[(4-methylphenyl)methylidene]-4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one.

Molecular Properties

• Compound Name: (2Z)-2-[(4-methylphenyl)methylidene]-4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
• PubChem CID: 46372601
• Molecular Formula: C28H26N4O4S
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.17
• IUPAC Name: (2Z)-2-[(4-methylphenyl)methylidene]-4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
• SMILES: Cc1ccc(/C=C2\Sc3ccccc3N(CC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1
• InChI: InChI=1S/C28H26N4O4S/c1-20-6-8-21(9-7-20)18-26-28(34)31(24-4-2-3-5-25(24)37-26)19-27(33)30-16-14-29(15-17-30)22-10-12-23(13-11-22)32(35)36/h2-13,18H,14-17,19H2,1H3/b26-18-
• InChIKey: LXYVPBKREPHIEC-ITYLOYPMSA-N
• XLogP: 4.73
• TPSA: 87.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	4.73
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)-2-[(4-methylphenyl)methylidene]-4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one?

The IUPAC name of (2Z)-2-[(4-methylphenyl)methylidene]-4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one (CID 46372601) is (2Z)-2-[(4-methylphenyl)methylidene]-4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one.

What is the SMILES notation for (2Z)-2-[(4-methylphenyl)methylidene]-4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one?

The canonical SMILES for (2Z)-2-[(4-methylphenyl)methylidene]-4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one is Cc1ccc(/C=C2\Sc3ccccc3N(CC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1.

What is the InChIKey of (2Z)-2-[(4-methylphenyl)methylidene]-4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one?

The InChIKey is LXYVPBKREPHIEC-ITYLOYPMSA-N. The full InChI is InChI=1S/C28H26N4O4S/c1-20-6-8-21(9-7-20)18-26-28(34)31(24-4-2-3-5-25(24)37-26)19-27(33)30-16-14-29(15-17-30)22-10-12-23(13-11-22)32(35)36/h2-13,18H,14-17,19H2,1H3/b26-18-.

What are the key properties of (2Z)-2-[(4-methylphenyl)methylidene]-4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one?

(2Z)-2-[(4-methylphenyl)methylidene]-4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one has a molecular weight of 514.61 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(4-methylphenyl)methylidene]-4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 46372601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).