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

C19H16N6O2S — CID 135450824

IUPAC3-[[5-[(E)-(4-hydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1NCc1nnc(/N=C/c2ccc(O)cc2)s1
InChIInChI=1S/C19H16N6O2S/c1-12-22-16-5-3-2-4-15(16)18(27)25(12)21-11-17-23-24-19(28-17)20-10-13-6-8-14(26)9-7-13/h2-10,21,26H,11H2,1H3/b20-10+
InChIKeyFKYPRBCERTWYII-KEBDBYFISA-N
MW392.44 g/mol
LogP2.76
Rot. Bonds5

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

3-[[5-[(E)-(4-hydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one (PubChem CID 135450824) has the molecular formula C19H16N6O2S and a molecular weight of 392.44 g/mol. Its IUPAC name is 3-[[5-[(E)-(4-hydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[[5-[(E)-(4-hydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one
PubChem CID135450824
Molecular FormulaC19H16N6O2S
Molecular Weight392.44 g/mol
Exact Mass392.11
IUPAC Name3-[[5-[(E)-(4-hydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1NCc1nnc(/N=C/c2ccc(O)cc2)s1
InChIInChI=1S/C19H16N6O2S/c1-12-22-16-5-3-2-4-15(16)18(27)25(12)21-11-17-23-24-19(28-17)20-10-13-6-8-14(26)9-7-13/h2-10,21,26H,11H2,1H3/b20-10+
InChIKeyFKYPRBCERTWYII-KEBDBYFISA-N
XLogP2.76
TPSA105.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-{[(E)-(4-hydroxyphenyl)methylidene]amino}-2-methylquinazolin-4(3H)-one
CID 135415379
3-{[(E)-(4-hydroxyphenyl)methylidene]amino}-2-propylquinazolin-4(3H)-one
CID 135449584
2-(4-Hydroxyphenyl)-3-[5-[[(2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one
CID 10885133
N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 137007136
N-[(E)-(4-hydroxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137007137
3-((4-Hydroxybenzylidene)amino)-2-methylquinazolin-4(3h)-one
CID 765405
3-[[5-[(E)-benzylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one
CID 10872509
3-[[5-[(E)-(3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one
CID 10916524
6-bromo-3-[[5-[(E)-(4-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one
CID 10917883
3-[[5-[(E)-(4-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one
CID 11122350
6-bromo-3-[[5-[(E)-(4-hydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one
CID 135404147
3-[[5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one
CID 135465707

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(E)-(4-hydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one?
The IUPAC name of 3-[[5-[(E)-(4-hydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one (CID 135450824) is 3-[[5-[(E)-(4-hydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one.
What is the SMILES notation for 3-[[5-[(E)-(4-hydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one?
The canonical SMILES for 3-[[5-[(E)-(4-hydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one is Cc1nc2ccccc2c(=O)n1NCc1nnc(/N=C/c2ccc(O)cc2)s1.
What is the InChIKey of 3-[[5-[(E)-(4-hydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one?
The InChIKey is FKYPRBCERTWYII-KEBDBYFISA-N. The full InChI is InChI=1S/C19H16N6O2S/c1-12-22-16-5-3-2-4-15(16)18(27)25(12)21-11-17-23-24-19(28-17)20-10-13-6-8-14(26)9-7-13/h2-10,21,26H,11H2,1H3/b20-10+.
What are the key properties of 3-[[5-[(E)-(4-hydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one?
3-[[5-[(E)-(4-hydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one has a molecular weight of 392.44 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(E)-(4-hydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 135450824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).