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

C19H15BrN6O2S — CID 135404147

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

6-bromo-3-[[5-[(E)-(4-hydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one (PubChem CID 135404147) has the molecular formula C19H15BrN6O2S and a molecular weight of 471.34 g/mol. Its IUPAC name is 6-bromo-3-[[5-[(E)-(4-hydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[5-[(E)-(4-hydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one
• PubChem CID: 135404147
• Molecular Formula: C19H15BrN6O2S
• Molecular Weight: 471.34 g/mol
• Exact Mass: 470.02
• IUPAC Name: 6-bromo-3-[[5-[(E)-(4-hydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one
• SMILES: Cc1nc2ccc(Br)cc2c(=O)n1NCc1nnc(/N=C/c2ccc(O)cc2)s1
• InChI: InChI=1S/C19H15BrN6O2S/c1-11-23-16-7-4-13(20)8-15(16)18(28)26(11)22-10-17-24-25-19(29-17)21-9-12-2-5-14(27)6-3-12/h2-9,22,27H,10H2,1H3/b21-9+
• InChIKey: DBCFBPFCDLUSBJ-ZVBGSRNCSA-N
• XLogP: 3.52
• TPSA: 105.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.34
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
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-[(E)-(4-hydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[5-[(E)-(4-hydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one (CID 135404147) is 6-bromo-3-[[5-[(E)-(4-hydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one.

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

The canonical SMILES for 6-bromo-3-[[5-[(E)-(4-hydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one is Cc1nc2ccc(Br)cc2c(=O)n1NCc1nnc(/N=C/c2ccc(O)cc2)s1.

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

The InChIKey is DBCFBPFCDLUSBJ-ZVBGSRNCSA-N. The full InChI is InChI=1S/C19H15BrN6O2S/c1-11-23-16-7-4-13(20)8-15(16)18(28)26(11)22-10-17-24-25-19(29-17)21-9-12-2-5-14(27)6-3-12/h2-9,22,27H,10H2,1H3/b21-9+.

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

6-bromo-3-[[5-[(E)-(4-hydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one has a molecular weight of 471.34 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[5-[(E)-(4-hydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 135404147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).