N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanamide

C24H25N3O3S2 — CID 19164925

About N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanamide

N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanamide (PubChem CID 19164925) has the molecular formula C24H25N3O3S2 and a molecular weight of 467.62 g/mol. Its IUPAC name is N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanamide.

Molecular Properties

• Compound Name: N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanamide
• PubChem CID: 19164925
• Molecular Formula: C24H25N3O3S2
• Molecular Weight: 467.62 g/mol
• Exact Mass: 467.13
• IUPAC Name: N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanamide
• SMILES: CCCCOc1ccc(-c2csc(NC(=O)C(C)C3Sc4ccccc4NC3=O)n2)cc1
• InChI: InChI=1S/C24H25N3O3S2/c1-3-4-13-30-17-11-9-16(10-12-17)19-14-31-24(26-19)27-22(28)15(2)21-23(29)25-18-7-5-6-8-20(18)32-21/h5-12,14-15,21H,3-4,13H2,1-2H3,(H,25,29)(H,26,27,28)
• InChIKey: AORCAJJVFGLUMK-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.62
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanamide?

The IUPAC name of N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanamide (CID 19164925) is N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanamide.

What is the SMILES notation for N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanamide?

The canonical SMILES for N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanamide is CCCCOc1ccc(-c2csc(NC(=O)C(C)C3Sc4ccccc4NC3=O)n2)cc1.

What is the InChIKey of N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanamide?

The InChIKey is AORCAJJVFGLUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S2/c1-3-4-13-30-17-11-9-16(10-12-17)19-14-31-24(26-19)27-22(28)15(2)21-23(29)25-18-7-5-6-8-20(18)32-21/h5-12,14-15,21H,3-4,13H2,1-2H3,(H,25,29)(H,26,27,28).

What are the key properties of N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanamide?

N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanamide has a molecular weight of 467.62 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanamide is sourced from PubChem (CID 19164925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).