6-[3-[1-(2,4-dimethoxyphenyl)ethenylamino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C25H26N4O4S — CID 2383910

About 6-[3-[1-(2,4-dimethoxyphenyl)ethenylamino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[3-[1-(2,4-dimethoxyphenyl)ethenylamino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 2383910) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is 6-[3-[1-(2,4-dimethoxyphenyl)ethenylamino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[3-[1-(2,4-dimethoxyphenyl)ethenylamino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• PubChem CID: 2383910
• Molecular Formula: C25H26N4O4S
• Molecular Weight: 478.57 g/mol
• Exact Mass: 478.17
• IUPAC Name: 6-[3-[1-(2,4-dimethoxyphenyl)ethenylamino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• SMILES: C=C(C)C/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1NC(=C)c1ccc(OC)cc1OC
• InChI: InChI=1S/C25H26N4O4S/c1-15(2)12-26-25-29(28-16(3)19-8-7-18(31-4)11-23(19)32-5)21(14-34-25)17-6-9-22-20(10-17)27-24(30)13-33-22/h6-11,14,28H,1,3,12-13H2,2,4-5H3,(H,27,30)/b26-25-
• InChIKey: NXMLOACBXJLDGK-QPLCGJKRSA-N
• XLogP: 4.26
• TPSA: 86.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.57
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[1-(2,4-dimethoxyphenyl)ethenylamino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The IUPAC name of 6-[3-[1-(2,4-dimethoxyphenyl)ethenylamino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 2383910) is 6-[3-[1-(2,4-dimethoxyphenyl)ethenylamino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

What is the SMILES notation for 6-[3-[1-(2,4-dimethoxyphenyl)ethenylamino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The canonical SMILES for 6-[3-[1-(2,4-dimethoxyphenyl)ethenylamino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is C=C(C)C/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1NC(=C)c1ccc(OC)cc1OC.

What is the InChIKey of 6-[3-[1-(2,4-dimethoxyphenyl)ethenylamino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The InChIKey is NXMLOACBXJLDGK-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-15(2)12-26-25-29(28-16(3)19-8-7-18(31-4)11-23(19)32-5)21(14-34-25)17-6-9-22-20(10-17)27-24(30)13-33-22/h6-11,14,28H,1,3,12-13H2,2,4-5H3,(H,27,30)/b26-25-.

What are the key properties of 6-[3-[1-(2,4-dimethoxyphenyl)ethenylamino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

6-[3-[1-(2,4-dimethoxyphenyl)ethenylamino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 478.57 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[1-(2,4-dimethoxyphenyl)ethenylamino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 2383910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).