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

C25H22N4O4S — CID 136718173

IUPACN-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOc1ccc(-n2c(SCC(=O)N/N=C(/C)c3ccccc3O)nc3ccccc3c2=O)cc1
InChIInChI=1S/C25H22N4O4S/c1-16(19-7-4-6-10-22(19)30)27-28-23(31)15-34-25-26-21-9-5-3-8-20(21)24(32)29(25)17-11-13-18(33-2)14-12-17/h3-14,30H,15H2,1-2H3,(H,28,31)/b27-16-
InChIKeyRYINVIUMFGFONS-YUMHPJSZSA-N
MW474.54 g/mol
LogP3.73
Rot. Bonds7

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

N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 136718173) has the molecular formula C25H22N4O4S and a molecular weight of 474.54 g/mol. Its IUPAC name is N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID136718173
Molecular FormulaC25H22N4O4S
Molecular Weight474.54 g/mol
Exact Mass474.14
IUPAC NameN-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOc1ccc(-n2c(SCC(=O)N/N=C(/C)c3ccccc3O)nc3ccccc3c2=O)cc1
InChIInChI=1S/C25H22N4O4S/c1-16(19-7-4-6-10-22(19)30)27-28-23(31)15-34-25-26-21-9-5-3-8-20(21)24(32)29(25)17-11-13-18(33-2)14-12-17/h3-14,30H,15H2,1-2H3,(H,28,31)/b27-16-
InChIKeyRYINVIUMFGFONS-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': '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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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 136718173) is N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is COc1ccc(-n2c(SCC(=O)N/N=C(/C)c3ccccc3O)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is RYINVIUMFGFONS-YUMHPJSZSA-N. The full InChI is InChI=1S/C25H22N4O4S/c1-16(19-7-4-6-10-22(19)30)27-28-23(31)15-34-25-26-21-9-5-3-8-20(21)24(32)29(25)17-11-13-18(33-2)14-12-17/h3-14,30H,15H2,1-2H3,(H,28,31)/b27-16-.
What are the key properties of N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[(Z)-1-(2-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-(2-hydroxyphenyl)ethylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 136718173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).