N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C25H22N4O4S — CID 1414350

IUPACN-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOc1cccc(C=NNC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)c1O
InChIInChI=1S/C25H22N4O4S/c1-16-10-12-18(13-11-16)29-24(32)19-7-3-4-8-20(19)27-25(29)34-15-22(30)28-26-14-17-6-5-9-21(33-2)23(17)31/h3-14,31H,15H2,1-2H3,(H,28,30)
InChIKeyGCPHDEYJQNHQDO-UHFFFAOYSA-N
MW474.54 g/mol
LogP3.65
Rot. Bonds7

About N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 1414350) has the molecular formula C25H22N4O4S and a molecular weight of 474.54 g/mol. Its IUPAC name is N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID1414350
Molecular FormulaC25H22N4O4S
Molecular Weight474.54 g/mol
Exact Mass474.14
IUPAC NameN-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOc1cccc(C=NNC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)c1O
InChIInChI=1S/C25H22N4O4S/c1-16-10-12-18(13-11-16)29-24(32)19-7-3-4-8-20(19)27-25(29)34-15-22(30)28-26-14-17-6-5-9-21(33-2)23(17)31/h3-14,31H,15H2,1-2H3,(H,28,30)
InChIKeyGCPHDEYJQNHQDO-UHFFFAOYSA-N
XLogP3.65
TPSA105.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 135703762
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 1414633
N-[(2,3-dimethoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1387858
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135630204
N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1391136
N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 135648225
N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 98144637
N-[(Z)-(2-bromophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6129364
N-[(Z)-(2-chlorophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6129367
N-[(Z)-(2-fluorophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6129296
2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(2-methylphenyl)methylideneamino]acetamide
CID 6880279
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 136736873

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 1414350) is N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is COc1cccc(C=NNC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)c1O.
What is the InChIKey of N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is GCPHDEYJQNHQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4S/c1-16-10-12-18(13-11-16)29-24(32)19-7-3-4-8-20(19)27-25(29)34-15-22(30)28-26-14-17-6-5-9-21(33-2)23(17)31/h3-14,31H,15H2,1-2H3,(H,28,30).
What are the key properties of N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 474.54 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 1414350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).