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

C24H20N4O3S — CID 1384930

IUPACN-[(3-hydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1ccc(-n2c(SCC(=O)NN=Cc3cccc(O)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C24H20N4O3S/c1-16-9-11-18(12-10-16)28-23(31)20-7-2-3-8-21(20)26-24(28)32-15-22(30)27-25-14-17-5-4-6-19(29)13-17/h2-14,29H,15H2,1H3,(H,27,30)
InChIKeyFLJJPLWYFYTNBD-UHFFFAOYSA-N
MW444.52 g/mol
LogP3.64
Rot. Bonds6

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

N-[(3-hydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 1384930) has the molecular formula C24H20N4O3S and a molecular weight of 444.52 g/mol. Its IUPAC name is N-[(3-hydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(3-hydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID1384930
Molecular FormulaC24H20N4O3S
Molecular Weight444.52 g/mol
Exact Mass444.13
IUPAC NameN-[(3-hydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1ccc(-n2c(SCC(=O)NN=Cc3cccc(O)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C24H20N4O3S/c1-16-9-11-18(12-10-16)28-23(31)20-7-2-3-8-21(20)26-24(28)32-15-22(30)27-25-14-17-5-4-6-19(29)13-17/h2-14,29H,15H2,1H3,(H,27,30)
InChIKeyFLJJPLWYFYTNBD-UHFFFAOYSA-N
XLogP3.64
TPSA96.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-[(E)-(3-hydroxyphenyl)methylidene]-2-{[3-(2-methylprop-2-en-1-yl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetohydrazide
CID 6870854
[3-(2-Methyl-allyl)-4-oxo-3,4-dihydro-quinazolin-2-ylsulfanyl]-acetic acid [1-(2-hydroxy-naphthalen-1-yl)-meth-(E)-ylidene]-hydrazide
CID 135517152
4(3H)-Quinazolinone, 3-(2-(3-hydroxyphenyl)-4-oxo-3-thiazolidinyl)-2-phenyl-
CID 63656
Benzoic acid, 4-((((2-methyl-4-oxo-3(4H)-quinazolinyl)imino)phenylmethyl)azo)-, ((2-hydroxyphenyl)methylene)hydrazide
CID 136106218
N'-[(E)-(2-ethoxyphenyl)methylidene]-2-{[3-(2-methylphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetohydrazide
CID 6878531
2-hydroxy-N-[(E)-1-[4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide
CID 162644201
N-[4-[[(2-hydroxybenzoyl)amino]carbamoyl]phenyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 162651856
2-hydroxy-N-[(E)-1-[4-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide
CID 177374026
(E)-N'-(4-hydroxybenzylidene)-2-((3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)thio)acetohydrazide
CID 135651189
3-((3-Hydroxybenzylidene)amino)-2-phenyl-4(3H)-quinazolinone
CID 9554193
N-[(E)-(4-methoxyphenyl)methyleneamino]-2-(6-methyl-4-oxo-3-phenyl-quinazolin-2-yl)sulfanyl-acetamide
CID 9604672
N-[(E)-(3-methoxyphenyl)methyleneamino]-2-(6-methyl-4-oxo-3-phenyl-quinazolin-2-yl)sulfanyl-acetamide
CID 9604673

Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(3-hydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 1384930) is N-[(3-hydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(3-hydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(3-hydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is Cc1ccc(-n2c(SCC(=O)NN=Cc3cccc(O)c3)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-[(3-hydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is FLJJPLWYFYTNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3S/c1-16-9-11-18(12-10-16)28-23(31)20-7-2-3-8-21(20)26-24(28)32-15-22(30)27-25-14-17-5-4-6-19(29)13-17/h2-14,29H,15H2,1H3,(H,27,30).
What are the key properties of N-[(3-hydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[(3-hydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 444.52 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 1384930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).