N-[(E)-(3-bromophenyl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C21H19BrN4O2S — CID 6880517

IUPACN-[(E)-(3-bromophenyl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESC=C(C)Cn1c(SCC(=O)N/N=C/c2cccc(Br)c2)nc2ccccc2c1=O
InChIInChI=1S/C21H19BrN4O2S/c1-14(2)12-26-20(28)17-8-3-4-9-18(17)24-21(26)29-13-19(27)25-23-11-15-6-5-7-16(22)10-15/h3-11H,1,12-13H2,2H3,(H,25,27)/b23-11+
InChIKeyFILYDSKQWHCHGV-FOKLQQMPSA-N
MW471.38 g/mol
LogP3.98
Rot. Bonds7

About N-[(E)-(3-bromophenyl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[(E)-(3-bromophenyl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 6880517) has the molecular formula C21H19BrN4O2S and a molecular weight of 471.38 g/mol. Its IUPAC name is N-[(E)-(3-bromophenyl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-(3-bromophenyl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID6880517
Molecular FormulaC21H19BrN4O2S
Molecular Weight471.38 g/mol
Exact Mass470.04
IUPAC NameN-[(E)-(3-bromophenyl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESC=C(C)Cn1c(SCC(=O)N/N=C/c2cccc(Br)c2)nc2ccccc2c1=O
InChIInChI=1S/C21H19BrN4O2S/c1-14(2)12-26-20(28)17-8-3-4-9-18(17)24-21(26)29-13-19(27)25-23-11-15-6-5-7-16(22)10-15/h3-11H,1,12-13H2,2H3,(H,25,27)/b23-11+
InChIKeyFILYDSKQWHCHGV-FOKLQQMPSA-N
XLogP3.98
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.38
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(E)-(3-bromophenyl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 135657295
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1243022
2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 6878556
N-[(Z)-(3-bromophenyl)methylideneamino]-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6133538
N-[(Z)-benzylideneamino]-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 5469328
2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide
CID 6489117
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-methoxyphenyl)methylideneamino]acetamide
CID 4508618
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
CID 10363356
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 4507974
N-[(4-bromophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5019256
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 6133761
N-[(3-bromophenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5153659

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromophenyl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(E)-(3-bromophenyl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 6880517) is N-[(E)-(3-bromophenyl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(E)-(3-bromophenyl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(E)-(3-bromophenyl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is C=C(C)Cn1c(SCC(=O)N/N=C/c2cccc(Br)c2)nc2ccccc2c1=O.
What is the InChIKey of N-[(E)-(3-bromophenyl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is FILYDSKQWHCHGV-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H19BrN4O2S/c1-14(2)12-26-20(28)17-8-3-4-9-18(17)24-21(26)29-13-19(27)25-23-11-15-6-5-7-16(22)10-15/h3-11H,1,12-13H2,2H3,(H,25,27)/b23-11+.
What are the key properties of N-[(E)-(3-bromophenyl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[(E)-(3-bromophenyl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 471.38 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromophenyl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 6880517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).