N-[3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-4-methyl-1,3-thiazol-2-amine

C26H23N5OS — CID 126842767

About N-[3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-4-methyl-1,3-thiazol-2-amine

N-[3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-4-methyl-1,3-thiazol-2-amine (PubChem CID 126842767) has the molecular formula C26H23N5OS and a molecular weight of 453.57 g/mol. Its IUPAC name is N-[3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-[3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-4-methyl-1,3-thiazol-2-amine
• PubChem CID: 126842767
• Molecular Formula: C26H23N5OS
• Molecular Weight: 453.57 g/mol
• Exact Mass: 453.16
• IUPAC Name: N-[3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-4-methyl-1,3-thiazol-2-amine
• SMILES: COc1ccc(/C=N/N2C(c3ccccc3)=Nc3ccccc3C2Nc2nc(C)cs2)cc1
• InChI: InChI=1S/C26H23N5OS/c1-18-17-33-26(28-18)30-25-22-10-6-7-11-23(22)29-24(20-8-4-3-5-9-20)31(25)27-16-19-12-14-21(32-2)15-13-19/h3-17,25H,1-2H3,(H,28,30)/b27-16+
• InChIKey: VMNJQDYNHNTWMF-JVWAILMASA-N
• XLogP: 6.00
• TPSA: 62.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.57
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-4-methyl-1,3-thiazol-2-amine?

The IUPAC name of N-[3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-4-methyl-1,3-thiazol-2-amine (CID 126842767) is N-[3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-4-methyl-1,3-thiazol-2-amine.

What is the SMILES notation for N-[3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-4-methyl-1,3-thiazol-2-amine?

The canonical SMILES for N-[3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-4-methyl-1,3-thiazol-2-amine is COc1ccc(/C=N/N2C(c3ccccc3)=Nc3ccccc3C2Nc2nc(C)cs2)cc1.

What is the InChIKey of N-[3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-4-methyl-1,3-thiazol-2-amine?

The InChIKey is VMNJQDYNHNTWMF-JVWAILMASA-N. The full InChI is InChI=1S/C26H23N5OS/c1-18-17-33-26(28-18)30-25-22-10-6-7-11-23(22)29-24(20-8-4-3-5-9-20)31(25)27-16-19-12-14-21(32-2)15-13-19/h3-17,25H,1-2H3,(H,28,30)/b27-16+.

What are the key properties of N-[3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-4-methyl-1,3-thiazol-2-amine?

N-[3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 453.57 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 126842767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).