6-bromo-3-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinazolin-4-one

C23H15BrN6O3S — CID 135926158

IUPAC6-bromo-3-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinazolin-4-one
SMILESO=c1c2cc(Br)ccc2nc(CSc2nnc(-c3ccncc3)o2)n1/N=C/c1ccc(O)cc1
InChIInChI=1S/C23H15BrN6O3S/c24-16-3-6-19-18(11-16)22(32)30(26-12-14-1-4-17(31)5-2-14)20(27-19)13-34-23-29-28-21(33-23)15-7-9-25-10-8-15/h1-12,31H,13H2/b26-12+
InChIKeyOJSOWFNCOCJGIO-RPPGKUMJSA-N
MW535.38 g/mol
LogP4.48
Rot. Bonds6

About 6-bromo-3-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinazolin-4-one

6-bromo-3-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinazolin-4-one (PubChem CID 135926158) has the molecular formula C23H15BrN6O3S and a molecular weight of 535.38 g/mol. Its IUPAC name is 6-bromo-3-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinazolin-4-one
PubChem CID135926158
Molecular FormulaC23H15BrN6O3S
Molecular Weight535.38 g/mol
Exact Mass534.01
IUPAC Name6-bromo-3-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinazolin-4-one
SMILESO=c1c2cc(Br)ccc2nc(CSc2nnc(-c3ccncc3)o2)n1/N=C/c1ccc(O)cc1
InChIInChI=1S/C23H15BrN6O3S/c24-16-3-6-19-18(11-16)22(32)30(26-12-14-1-4-17(31)5-2-14)20(27-19)13-34-23-29-28-21(33-23)15-7-9-25-10-8-15/h1-12,31H,13H2/b26-12+
InChIKeyOJSOWFNCOCJGIO-RPPGKUMJSA-N
XLogP4.48
TPSA119.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.38
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-(4-chlorophenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinazolin-4-one
CID 25197641
6-bromo-3-[(4-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 137125807
6-bromo-3-[(E)-(4-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 135926154
6-bromo-2-ethyl-3-[(4-iodophenyl)methylideneamino]quinazolin-4-one
CID 126311780
6-bromo-3-[(4-chlorophenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126328161
6-bromo-2-butyl-3-[(4-chlorophenyl)methylideneamino]quinazolin-4-one
CID 126329248
6-bromo-2-ethyl-3-[(4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126310407
2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]acetamide
CID 126325677
6-bromo-3-[(3,4-dichlorophenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126322458
6-bromo-2-ethyl-3-[(4-piperidin-1-ylphenyl)methylideneamino]quinazolin-4-one
CID 126290715
3-methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinazolin-4-one
CID 35428288
6-bromo-3-[(4-bromophenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126318011

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinazolin-4-one (CID 135926158) is 6-bromo-3-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinazolin-4-one is O=c1c2cc(Br)ccc2nc(CSc2nnc(-c3ccncc3)o2)n1/N=C/c1ccc(O)cc1.
What is the InChIKey of 6-bromo-3-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinazolin-4-one?
The InChIKey is OJSOWFNCOCJGIO-RPPGKUMJSA-N. The full InChI is InChI=1S/C23H15BrN6O3S/c24-16-3-6-19-18(11-16)22(32)30(26-12-14-1-4-17(31)5-2-14)20(27-19)13-34-23-29-28-21(33-23)15-7-9-25-10-8-15/h1-12,31H,13H2/b26-12+.
What are the key properties of 6-bromo-3-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinazolin-4-one?
6-bromo-3-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinazolin-4-one has a molecular weight of 535.38 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinazolin-4-one is sourced from PubChem (CID 135926158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).