6-bromo-3-[[5-[(3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one

C20H17BrN6O2S — CID 85343091

About 6-bromo-3-[[5-[(3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one

6-bromo-3-[[5-[(3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one (PubChem CID 85343091) has the molecular formula C20H17BrN6O2S and a molecular weight of 485.37 g/mol. Its IUPAC name is 6-bromo-3-[[5-[(3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[5-[(3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one
• PubChem CID: 85343091
• Molecular Formula: C20H17BrN6O2S
• Molecular Weight: 485.37 g/mol
• Exact Mass: 484.03
• IUPAC Name: 6-bromo-3-[[5-[(3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one
• SMILES: COc1cccc(C=Nc2nnc(CNn3c(C)nc4ccc(Br)cc4c3=O)s2)c1
• InChI: InChI=1S/C20H17BrN6O2S/c1-12-24-17-7-6-14(21)9-16(17)19(28)27(12)23-11-18-25-26-20(30-18)22-10-13-4-3-5-15(8-13)29-2/h3-10,23H,11H2,1-2H3
• InChIKey: RDHMRGHDKZBCFA-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 94.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.37
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[5-[(3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[5-[(3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one (CID 85343091) is 6-bromo-3-[[5-[(3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[[5-[(3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[[5-[(3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one is COc1cccc(C=Nc2nnc(CNn3c(C)nc4ccc(Br)cc4c3=O)s2)c1.

What is the InChIKey of 6-bromo-3-[[5-[(3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one?

The InChIKey is RDHMRGHDKZBCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN6O2S/c1-12-24-17-7-6-14(21)9-16(17)19(28)27(12)23-11-18-25-26-20(30-18)22-10-13-4-3-5-15(8-13)29-2/h3-10,23H,11H2,1-2H3.

What are the key properties of 6-bromo-3-[[5-[(3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one?

6-bromo-3-[[5-[(3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one has a molecular weight of 485.37 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[5-[(3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 85343091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).