N-[1-(4-bromophenyl)ethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C25H21BrN4O2S — CID 3400105

IUPACN-[1-(4-bromophenyl)ethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCC(=NNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1C)c1ccc(Br)cc1
InChIInChI=1S/C25H21BrN4O2S/c1-16-7-3-6-10-22(16)30-24(32)20-8-4-5-9-21(20)27-25(30)33-15-23(31)29-28-17(2)18-11-13-19(26)14-12-18/h3-14H,15H2,1-2H3,(H,29,31)
InChIKeyLCZOLEYPCDDQPB-UHFFFAOYSA-N
MW521.44 g/mol
LogP5.09
Rot. Bonds6

About N-[1-(4-bromophenyl)ethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[1-(4-bromophenyl)ethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 3400105) has the molecular formula C25H21BrN4O2S and a molecular weight of 521.44 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)ethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)ethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID3400105
Molecular FormulaC25H21BrN4O2S
Molecular Weight521.44 g/mol
Exact Mass520.06
IUPAC NameN-[1-(4-bromophenyl)ethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCC(=NNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1C)c1ccc(Br)cc1
InChIInChI=1S/C25H21BrN4O2S/c1-16-7-3-6-10-22(16)30-24(32)20-8-4-5-9-21(20)27-25(30)33-15-23(31)29-28-17(2)18-11-13-19(26)14-12-18/h3-14H,15H2,1-2H3,(H,29,31)
InChIKeyLCZOLEYPCDDQPB-UHFFFAOYSA-N
XLogP5.09
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.44
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 136736774
N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 135625924
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6133773
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-phenylethylideneamino)acetamide
CID 4508333
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[1-(4-phenylphenyl)ethylideneamino]acetamide
CID 4508452
N-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1417921
N'-acetyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetohydrazide
CID 8873626
N-[(5-bromothiophen-2-yl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4507795
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[1-(3-nitrophenyl)ethylideneamino]acetamide
CID 4508338
N-[(E)-(4-methylphenyl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6879259
N-cyclopropyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2588477
N-butyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2588355

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)ethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[1-(4-bromophenyl)ethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 3400105) is N-[1-(4-bromophenyl)ethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[1-(4-bromophenyl)ethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[1-(4-bromophenyl)ethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is CC(=NNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1C)c1ccc(Br)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)ethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is LCZOLEYPCDDQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN4O2S/c1-16-7-3-6-10-22(16)30-24(32)20-8-4-5-9-21(20)27-25(30)33-15-23(31)29-28-17(2)18-11-13-19(26)14-12-18/h3-14H,15H2,1-2H3,(H,29,31).
What are the key properties of N-[1-(4-bromophenyl)ethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[1-(4-bromophenyl)ethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 521.44 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)ethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 3400105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).