6-[3-[1-(4-methoxyphenyl)propan-2-ylideneamino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C25H26N4O3S — CID 23934414

About 6-[3-[1-(4-methoxyphenyl)propan-2-ylideneamino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[3-[1-(4-methoxyphenyl)propan-2-ylideneamino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 23934414) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is 6-[3-[1-(4-methoxyphenyl)propan-2-ylideneamino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[3-[1-(4-methoxyphenyl)propan-2-ylideneamino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• PubChem CID: 23934414
• Molecular Formula: C25H26N4O3S
• Molecular Weight: 462.58 g/mol
• Exact Mass: 462.17
• IUPAC Name: 6-[3-[1-(4-methoxyphenyl)propan-2-ylideneamino]-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)n1N=C(C)Cc1ccc(OC)cc1
• InChI: InChI=1S/C25H26N4O3S/c1-16(2)13-26-25-29(28-17(3)11-18-5-8-20(31-4)9-6-18)22(15-33-25)19-7-10-23-21(12-19)27-24(30)14-32-23/h5-10,12,15H,1,11,13-14H2,2-4H3,(H,27,30)/b26-25-,28-17?
• InChIKey: PROZBBQWYTUQHI-XUZZPWPGSA-N
• XLogP: 4.50
• TPSA: 77.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.58
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[3-[1-(4-methoxyphenyl)propan-2-ylideneamino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 23934414) is 6-[3-[1-(4-methoxyphenyl)propan-2-ylideneamino]-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-(4-methoxyphenyl)propan-2-ylideneamino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The canonical SMILES for 6-[3-[1-(4-methoxyphenyl)propan-2-ylideneamino]-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)n1N=C(C)Cc1ccc(OC)cc1.

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

The InChIKey is PROZBBQWYTUQHI-XUZZPWPGSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-16(2)13-26-25-29(28-17(3)11-18-5-8-20(31-4)9-6-18)22(15-33-25)19-7-10-23-21(12-19)27-24(30)14-32-23/h5-10,12,15H,1,11,13-14H2,2-4H3,(H,27,30)/b26-25-,28-17?.

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

6-[3-[1-(4-methoxyphenyl)propan-2-ylideneamino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 462.58 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[1-(4-methoxyphenyl)propan-2-ylideneamino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23934414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).