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

C19H16N6OS — CID 10872509

IUPAC3-[[5-[(E)-benzylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1NCc1nnc(/N=C/c2ccccc2)s1
InChIInChI=1S/C19H16N6OS/c1-13-22-16-10-6-5-9-15(16)18(26)25(13)21-12-17-23-24-19(27-17)20-11-14-7-3-2-4-8-14/h2-11,21H,12H2,1H3/b20-11+
InChIKeyYSPLWQICYCYSON-RGVLZGJSSA-N
MW376.45 g/mol
LogP3.05
Rot. Bonds5

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

3-[[5-[(E)-benzylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one (PubChem CID 10872509) has the molecular formula C19H16N6OS and a molecular weight of 376.45 g/mol. Its IUPAC name is 3-[[5-[(E)-benzylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[[5-[(E)-benzylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one
PubChem CID10872509
Molecular FormulaC19H16N6OS
Molecular Weight376.45 g/mol
Exact Mass376.11
IUPAC Name3-[[5-[(E)-benzylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1NCc1nnc(/N=C/c2ccccc2)s1
InChIInChI=1S/C19H16N6OS/c1-13-22-16-10-6-5-9-15(16)18(26)25(13)21-12-17-23-24-19(27-17)20-11-14-7-3-2-4-8-14/h2-11,21H,12H2,1H3/b20-11+
InChIKeyYSPLWQICYCYSON-RGVLZGJSSA-N
XLogP3.05
TPSA85.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(E)-benzylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one?
The IUPAC name of 3-[[5-[(E)-benzylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one (CID 10872509) is 3-[[5-[(E)-benzylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one.
What is the SMILES notation for 3-[[5-[(E)-benzylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one?
The canonical SMILES for 3-[[5-[(E)-benzylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one is Cc1nc2ccccc2c(=O)n1NCc1nnc(/N=C/c2ccccc2)s1.
What is the InChIKey of 3-[[5-[(E)-benzylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one?
The InChIKey is YSPLWQICYCYSON-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H16N6OS/c1-13-22-16-10-6-5-9-15(16)18(26)25(13)21-12-17-23-24-19(27-17)20-11-14-7-3-2-4-8-14/h2-11,21H,12H2,1H3/b20-11+.
What are the key properties of 3-[[5-[(E)-benzylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one?
3-[[5-[(E)-benzylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one has a molecular weight of 376.45 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(E)-benzylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 10872509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).