(2Z)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide

C31H33ClN4O3S — CID 46250110

About (2Z)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide

(2Z)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 46250110) has the molecular formula C31H33ClN4O3S and a molecular weight of 577.15 g/mol. Its IUPAC name is (2Z)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

• Compound Name: (2Z)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
• PubChem CID: 46250110
• Molecular Formula: C31H33ClN4O3S
• Molecular Weight: 577.15 g/mol
• Exact Mass: 576.20
• IUPAC Name: (2Z)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
• SMILES: COc1ccc(/C=C2\Sc3ccc(C(=O)NCCCN4CCN(c5cccc(Cl)c5)CC4)cc3N(C)C2=O)cc1
• InChI: InChI=1S/C31H33ClN4O3S/c1-34-27-20-23(9-12-28(27)40-29(31(34)38)19-22-7-10-26(39-2)11-8-22)30(37)33-13-4-14-35-15-17-36(18-16-35)25-6-3-5-24(32)21-25/h3,5-12,19-21H,4,13-18H2,1-2H3,(H,33,37)/b29-19-
• InChIKey: WFXMFBGZSSHYHB-CEUNXORHSA-N
• XLogP: 5.40
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.15
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?

The IUPAC name of (2Z)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide (CID 46250110) is (2Z)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide.

What is the SMILES notation for (2Z)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?

The canonical SMILES for (2Z)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide is COc1ccc(/C=C2\Sc3ccc(C(=O)NCCCN4CCN(c5cccc(Cl)c5)CC4)cc3N(C)C2=O)cc1.

What is the InChIKey of (2Z)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?

The InChIKey is WFXMFBGZSSHYHB-CEUNXORHSA-N. The full InChI is InChI=1S/C31H33ClN4O3S/c1-34-27-20-23(9-12-28(27)40-29(31(34)38)19-22-7-10-26(39-2)11-8-22)30(37)33-13-4-14-35-15-17-36(18-16-35)25-6-3-5-24(32)21-25/h3,5-12,19-21H,4,13-18H2,1-2H3,(H,33,37)/b29-19-.

What are the key properties of (2Z)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?

(2Z)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 577.15 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 46250110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).