(2E)-2-[(2-chlorophenyl)methylidene]-N-[3-[ethyl(propyl)amino]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C24H28ClN3O2S — CID 6069942

About (2E)-2-[(2-chlorophenyl)methylidene]-N-[3-[ethyl(propyl)amino]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

(2E)-2-[(2-chlorophenyl)methylidene]-N-[3-[ethyl(propyl)amino]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 6069942) has the molecular formula C24H28ClN3O2S and a molecular weight of 458.03 g/mol. Its IUPAC name is (2E)-2-[(2-chlorophenyl)methylidene]-N-[3-[ethyl(propyl)amino]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

• Compound Name: (2E)-2-[(2-chlorophenyl)methylidene]-N-[3-[ethyl(propyl)amino]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
• PubChem CID: 6069942
• Molecular Formula: C24H28ClN3O2S
• Molecular Weight: 458.03 g/mol
• Exact Mass: 457.16
• IUPAC Name: (2E)-2-[(2-chlorophenyl)methylidene]-N-[3-[ethyl(propyl)amino]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
• SMILES: CCCN(CC)CCCNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1ccccc1Cl)S2
• InChI: InChI=1S/C24H28ClN3O2S/c1-3-13-28(4-2)14-7-12-26-23(29)18-10-11-21-20(15-18)27-24(30)22(31-21)16-17-8-5-6-9-19(17)25/h5-6,8-11,15-16H,3-4,7,12-14H2,1-2H3,(H,26,29)(H,27,30)/b22-16+
• InChIKey: MXAAYOABDRXJHB-CJLVFECKSA-N
• XLogP: 5.28
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.03
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 (2E)-2-[(2-chlorophenyl)methylidene]-N-[3-[ethyl(propyl)amino]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?

The IUPAC name of (2E)-2-[(2-chlorophenyl)methylidene]-N-[3-[ethyl(propyl)amino]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 6069942) is (2E)-2-[(2-chlorophenyl)methylidene]-N-[3-[ethyl(propyl)amino]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

What is the SMILES notation for (2E)-2-[(2-chlorophenyl)methylidene]-N-[3-[ethyl(propyl)amino]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?

The canonical SMILES for (2E)-2-[(2-chlorophenyl)methylidene]-N-[3-[ethyl(propyl)amino]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is CCCN(CC)CCCNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1ccccc1Cl)S2.

What is the InChIKey of (2E)-2-[(2-chlorophenyl)methylidene]-N-[3-[ethyl(propyl)amino]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?

The InChIKey is MXAAYOABDRXJHB-CJLVFECKSA-N. The full InChI is InChI=1S/C24H28ClN3O2S/c1-3-13-28(4-2)14-7-12-26-23(29)18-10-11-21-20(15-18)27-24(30)22(31-21)16-17-8-5-6-9-19(17)25/h5-6,8-11,15-16H,3-4,7,12-14H2,1-2H3,(H,26,29)(H,27,30)/b22-16+.

What are the key properties of (2E)-2-[(2-chlorophenyl)methylidene]-N-[3-[ethyl(propyl)amino]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?

(2E)-2-[(2-chlorophenyl)methylidene]-N-[3-[ethyl(propyl)amino]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 458.03 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2-chlorophenyl)methylidene]-N-[3-[ethyl(propyl)amino]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 6069942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).