N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(6-methyl-4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide

C24H19BrN4O3S — CID 135491384

IUPACN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(6-methyl-4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
SMILESCc1ccc2nc(SCC(=O)N/N=C/c3cc(Br)ccc3O)n(-c3ccccc3)c(=O)c2c1
InChIInChI=1S/C24H19BrN4O3S/c1-15-7-9-20-19(11-15)23(32)29(18-5-3-2-4-6-18)24(27-20)33-14-22(31)28-26-13-16-12-17(25)8-10-21(16)30/h2-13,30H,14H2,1H3,(H,28,31)/b26-13+
InChIKeyCKIPCWWISOIQNM-LGJNPRDNSA-N
MW523.41 g/mol
LogP4.40
Rot. Bonds6

About N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(6-methyl-4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide

N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(6-methyl-4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide (PubChem CID 135491384) has the molecular formula C24H19BrN4O3S and a molecular weight of 523.41 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(6-methyl-4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(6-methyl-4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
PubChem CID135491384
Molecular FormulaC24H19BrN4O3S
Molecular Weight523.41 g/mol
Exact Mass522.04
IUPAC NameN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(6-methyl-4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
SMILESCc1ccc2nc(SCC(=O)N/N=C/c3cc(Br)ccc3O)n(-c3ccccc3)c(=O)c2c1
InChIInChI=1S/C24H19BrN4O3S/c1-15-7-9-20-19(11-15)23(32)29(18-5-3-2-4-6-18)24(27-20)33-14-22(31)28-26-13-16-12-17(25)8-10-21(16)30/h2-13,30H,14H2,1H3,(H,28,31)/b26-13+
InChIKeyCKIPCWWISOIQNM-LGJNPRDNSA-N
XLogP4.40
TPSA96.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.41
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 135873969
2-(((2-(5-BR-2-Hydroxybenzylidene)hydrazino)(oxo)acetyl)amino)-N-phenylbenzamide
CID 136806685
N-[(5Z)-5-[(5-bromo-2-hydroxy-phenyl)methylene]-2-(4-hydroxyphenyl)-4-oxo-thiazolidin-3-yl]-4-[4-oxo-2-(p-tolyl)quinazolin-3-yl]benzamide
CID 71598344
N-[(E)-(2-hydroxyphenyl)methyleneamino]-2-(6-methyl-4-oxo-3-phenyl-quinazolin-2-yl)sulfanyl-acetamide
CID 135491383
N-[(5-bromo-2-fluorophenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1845279
N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5588559
N'-[(E)-(5-bromo-2-fluorophenyl)methylidene]-2-{[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetohydrazide
CID 6878561
N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-[2-(phenylcarbamoyl)phenyl]oxamide
CID 136499965
3-[(5-Bromo-2-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 137125712
3-{[(5-Bromo-2-hydroxyphenyl)methyl]amino}-2-(3-methylphenyl)-3,4-dihydroquinazolin-4-one
CID 24017449
2-{[5-(4-bromophenyl)-4-oxo-3-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl]sulfanyl}-N'-(2-hydroxybenzylidene)acetohydrazide
CID 135437696
N'-[(E)-(5-bromo-2-methoxyphenyl)methylidene]-2-{[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetohydrazide
CID 6869440

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(6-methyl-4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide?
The IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(6-methyl-4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide (CID 135491384) is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(6-methyl-4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(6-methyl-4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(6-methyl-4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide is Cc1ccc2nc(SCC(=O)N/N=C/c3cc(Br)ccc3O)n(-c3ccccc3)c(=O)c2c1.
What is the InChIKey of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(6-methyl-4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide?
The InChIKey is CKIPCWWISOIQNM-LGJNPRDNSA-N. The full InChI is InChI=1S/C24H19BrN4O3S/c1-15-7-9-20-19(11-15)23(32)29(18-5-3-2-4-6-18)24(27-20)33-14-22(31)28-26-13-16-12-17(25)8-10-21(16)30/h2-13,30H,14H2,1H3,(H,28,31)/b26-13+.
What are the key properties of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(6-methyl-4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide?
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(6-methyl-4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide has a molecular weight of 523.41 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(6-methyl-4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 135491384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).