2-[3-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]indol-1-yl]-N-phenylacetamide

C25H19N3O2S — CID 126107275

About 2-[3-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]indol-1-yl]-N-phenylacetamide

2-[3-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]indol-1-yl]-N-phenylacetamide (PubChem CID 126107275) has the molecular formula C25H19N3O2S and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-[3-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]indol-1-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[3-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]indol-1-yl]-N-phenylacetamide
• PubChem CID: 126107275
• Molecular Formula: C25H19N3O2S
• Molecular Weight: 425.51 g/mol
• Exact Mass: 425.12
• IUPAC Name: 2-[3-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]indol-1-yl]-N-phenylacetamide
• SMILES: O=C(Cn1cc(/C=C2\Sc3ccccc3NC2=O)c2ccccc21)Nc1ccccc1
• InChI: InChI=1S/C25H19N3O2S/c29-24(26-18-8-2-1-3-9-18)16-28-15-17(19-10-4-6-12-21(19)28)14-23-25(30)27-20-11-5-7-13-22(20)31-23/h1-15H,16H2,(H,26,29)(H,27,30)/b23-14-
• InChIKey: VZLRXEBKDSAEEH-UCQKPKSFSA-N
• XLogP: 5.37
• TPSA: 63.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.51
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
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 2-[3-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]indol-1-yl]-N-phenylacetamide?

The IUPAC name of 2-[3-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]indol-1-yl]-N-phenylacetamide (CID 126107275) is 2-[3-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]indol-1-yl]-N-phenylacetamide.

What is the SMILES notation for 2-[3-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]indol-1-yl]-N-phenylacetamide?

The canonical SMILES for 2-[3-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]indol-1-yl]-N-phenylacetamide is O=C(Cn1cc(/C=C2\Sc3ccccc3NC2=O)c2ccccc21)Nc1ccccc1.

What is the InChIKey of 2-[3-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]indol-1-yl]-N-phenylacetamide?

The InChIKey is VZLRXEBKDSAEEH-UCQKPKSFSA-N. The full InChI is InChI=1S/C25H19N3O2S/c29-24(26-18-8-2-1-3-9-18)16-28-15-17(19-10-4-6-12-21(19)28)14-23-25(30)27-20-11-5-7-13-22(20)31-23/h1-15H,16H2,(H,26,29)(H,27,30)/b23-14-.

What are the key properties of 2-[3-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]indol-1-yl]-N-phenylacetamide?

2-[3-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]indol-1-yl]-N-phenylacetamide has a molecular weight of 425.51 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]indol-1-yl]-N-phenylacetamide is sourced from PubChem (CID 126107275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).