N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C25H22N4O4S — CID 6262043

IUPACN-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOc1ccc(-n2c(SCC(=O)N/N=C(/C)c3cccc(O)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C25H22N4O4S/c1-16(17-6-5-7-19(30)14-17)27-28-23(31)15-34-25-26-22-9-4-3-8-21(22)24(32)29(25)18-10-12-20(33-2)13-11-18/h3-14,30H,15H2,1-2H3,(H,28,31)/b27-16-
InChIKeyLDRWNFHUPAYFGP-YUMHPJSZSA-N
MW474.54 g/mol
LogP3.73
Rot. Bonds7

About N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 6262043) has the molecular formula C25H22N4O4S and a molecular weight of 474.54 g/mol. Its IUPAC name is N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID6262043
Molecular FormulaC25H22N4O4S
Molecular Weight474.54 g/mol
Exact Mass474.14
IUPAC NameN-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOc1ccc(-n2c(SCC(=O)N/N=C(/C)c3cccc(O)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C25H22N4O4S/c1-16(17-6-5-7-19(30)14-17)27-28-23(31)15-34-25-26-22-9-4-3-8-21(22)24(32)29(25)18-10-12-20(33-2)13-11-18/h3-14,30H,15H2,1-2H3,(H,28,31)/b27-16-
InChIKeyLDRWNFHUPAYFGP-YUMHPJSZSA-N
XLogP3.73
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 ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

(6-methoxy-4-oxo-3-phenylquinazolin-2-yl) (1E)-2-oxo-N-(4-sulfamoylanilino)propanimidothioate
CID 168285431
N-[4-(acetylamino)phenyl]-2-{[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetamide
CID 1272945
N'-[(E)-(3-hydroxyphenyl)methylidene]-2-{[3-(2-methylprop-2-en-1-yl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetohydrazide
CID 6870854
(2-{(E)-[2-({[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetyl)hydrazinylidene]methyl}phenoxy)acetic acid
CID 6880169
N'-[4-Methoxybenzylidene-2-(6-chloro)-3-(4-methoxy-phenyl)-4-oxo-3,4-dihydroquinazolin-2-yl-thio]acetohydrazide (17)
CID 126962560
2-{[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}-N-(2-methylphenyl)acetamide
CID 1258095
N'-[4-Methoxybenzylidene-2-(6,7-dimethoxy)-3-(4-methoxy-phenyl)-4-oxo-3,4-dihydroquinazolin-2-yl-thio]acetohydrazide (19)
CID 126962562
(2-{(E)-[2-({[3-(2-methylphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetyl)hydrazinylidene]methyl}phenoxy)acetic acid
CID 6868133
N'-[(E)-(2-ethoxyphenyl)methylidene]-2-{[3-(2-methylphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetohydrazide
CID 6878531
N-(4-methoxyphenyl)-2-[4-oxo-3-(2-phenylethyl)quinazolin-2-yl]sulfanylacetamide
CID 71683140
2-hydroxy-N-[(E)-1-[4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide
CID 162644201
2-hydroxy-N-[(E)-1-[4-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide
CID 177374026

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 6262043) is N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is COc1ccc(-n2c(SCC(=O)N/N=C(/C)c3cccc(O)c3)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is LDRWNFHUPAYFGP-YUMHPJSZSA-N. The full InChI is InChI=1S/C25H22N4O4S/c1-16(17-6-5-7-19(30)14-17)27-28-23(31)15-34-25-26-22-9-4-3-8-21(22)24(32)29(25)18-10-12-20(33-2)13-11-18/h3-14,30H,15H2,1-2H3,(H,28,31)/b27-16-.
What are the key properties of N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 474.54 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 6262043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).