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

C19H15BrN6OS — CID 85363461

IUPAC3-[[5-(benzylideneamino)-1,3,4-thiadiazol-2-yl]methylamino]-6-bromo-2-methylquinazolin-4-one
SMILESCc1nc2ccc(Br)cc2c(=O)n1NCc1nnc(N=Cc2ccccc2)s1
InChIInChI=1S/C19H15BrN6OS/c1-12-23-16-8-7-14(20)9-15(16)18(27)26(12)22-11-17-24-25-19(28-17)21-10-13-5-3-2-4-6-13/h2-10,22H,11H2,1H3
InChIKeyBCMQGAVESRMZSC-UHFFFAOYSA-N
MW455.34 g/mol
LogP3.81
Rot. Bonds5

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

3-[[5-(benzylideneamino)-1,3,4-thiadiazol-2-yl]methylamino]-6-bromo-2-methylquinazolin-4-one (PubChem CID 85363461) has the molecular formula C19H15BrN6OS and a molecular weight of 455.34 g/mol. Its IUPAC name is 3-[[5-(benzylideneamino)-1,3,4-thiadiazol-2-yl]methylamino]-6-bromo-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[[5-(benzylideneamino)-1,3,4-thiadiazol-2-yl]methylamino]-6-bromo-2-methylquinazolin-4-one
PubChem CID85363461
Molecular FormulaC19H15BrN6OS
Molecular Weight455.34 g/mol
Exact Mass454.02
IUPAC Name3-[[5-(benzylideneamino)-1,3,4-thiadiazol-2-yl]methylamino]-6-bromo-2-methylquinazolin-4-one
SMILESCc1nc2ccc(Br)cc2c(=O)n1NCc1nnc(N=Cc2ccccc2)s1
InChIInChI=1S/C19H15BrN6OS/c1-12-23-16-8-7-14(20)9-15(16)18(27)26(12)22-11-17-24-25-19(28-17)21-10-13-5-3-2-4-6-13/h2-10,22H,11H2,1H3
InChIKeyBCMQGAVESRMZSC-UHFFFAOYSA-N
XLogP3.81
TPSA85.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.34
LogP ≤ 53.81
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-(benzylideneamino)-1,3,4-thiadiazol-2-yl]methylamino]-6-bromo-2-methylquinazolin-4-one?
The IUPAC name of 3-[[5-(benzylideneamino)-1,3,4-thiadiazol-2-yl]methylamino]-6-bromo-2-methylquinazolin-4-one (CID 85363461) is 3-[[5-(benzylideneamino)-1,3,4-thiadiazol-2-yl]methylamino]-6-bromo-2-methylquinazolin-4-one.
What is the SMILES notation for 3-[[5-(benzylideneamino)-1,3,4-thiadiazol-2-yl]methylamino]-6-bromo-2-methylquinazolin-4-one?
The canonical SMILES for 3-[[5-(benzylideneamino)-1,3,4-thiadiazol-2-yl]methylamino]-6-bromo-2-methylquinazolin-4-one is Cc1nc2ccc(Br)cc2c(=O)n1NCc1nnc(N=Cc2ccccc2)s1.
What is the InChIKey of 3-[[5-(benzylideneamino)-1,3,4-thiadiazol-2-yl]methylamino]-6-bromo-2-methylquinazolin-4-one?
The InChIKey is BCMQGAVESRMZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN6OS/c1-12-23-16-8-7-14(20)9-15(16)18(27)26(12)22-11-17-24-25-19(28-17)21-10-13-5-3-2-4-6-13/h2-10,22H,11H2,1H3.
What are the key properties of 3-[[5-(benzylideneamino)-1,3,4-thiadiazol-2-yl]methylamino]-6-bromo-2-methylquinazolin-4-one?
3-[[5-(benzylideneamino)-1,3,4-thiadiazol-2-yl]methylamino]-6-bromo-2-methylquinazolin-4-one has a molecular weight of 455.34 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(benzylideneamino)-1,3,4-thiadiazol-2-yl]methylamino]-6-bromo-2-methylquinazolin-4-one is sourced from PubChem (CID 85363461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).