N-[(E)-(4-bromophenyl)methylideneamino]-2-(2-ethoxyacridin-9-yl)sulfanylacetamide

C24H20BrN3O2S — CID 14983539

IUPACN-[(E)-(4-bromophenyl)methylideneamino]-2-(2-ethoxyacridin-9-yl)sulfanylacetamide
SMILESCCOc1ccc2nc3ccccc3c(SCC(=O)N/N=C/c3ccc(Br)cc3)c2c1
InChIInChI=1S/C24H20BrN3O2S/c1-2-30-18-11-12-22-20(13-18)24(19-5-3-4-6-21(19)27-22)31-15-23(29)28-26-14-16-7-9-17(25)10-8-16/h3-14H,2,15H2,1H3,(H,28,29)/b26-14+
InChIKeyIEJOXLFPBDYRPH-VULFUBBASA-N
MW494.41 g/mol
LogP5.79
Rot. Bonds7

About N-[(E)-(4-bromophenyl)methylideneamino]-2-(2-ethoxyacridin-9-yl)sulfanylacetamide

N-[(E)-(4-bromophenyl)methylideneamino]-2-(2-ethoxyacridin-9-yl)sulfanylacetamide (PubChem CID 14983539) has the molecular formula C24H20BrN3O2S and a molecular weight of 494.41 g/mol. Its IUPAC name is N-[(E)-(4-bromophenyl)methylideneamino]-2-(2-ethoxyacridin-9-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-(4-bromophenyl)methylideneamino]-2-(2-ethoxyacridin-9-yl)sulfanylacetamide
PubChem CID14983539
Molecular FormulaC24H20BrN3O2S
Molecular Weight494.41 g/mol
Exact Mass493.05
IUPAC NameN-[(E)-(4-bromophenyl)methylideneamino]-2-(2-ethoxyacridin-9-yl)sulfanylacetamide
SMILESCCOc1ccc2nc3ccccc3c(SCC(=O)N/N=C/c3ccc(Br)cc3)c2c1
InChIInChI=1S/C24H20BrN3O2S/c1-2-30-18-11-12-22-20(13-18)24(19-5-3-4-6-21(19)27-22)31-15-23(29)28-26-14-16-7-9-17(25)10-8-16/h3-14H,2,15H2,1H3,(H,28,29)/b26-14+
InChIKeyIEJOXLFPBDYRPH-VULFUBBASA-N
XLogP5.79
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.41
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide
CID 6880985
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-ethoxyphenyl)methylideneamino]acetamide
CID 1388068
2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methylideneamino]acetamide
CID 5172115
N-[(4-bromophenyl)methylideneamino]-2-(2,6-dimethylquinolin-4-yl)sulfanylacetamide
CID 3141494
N-[(4-ethoxyphenyl)methylideneamino]-2-methylquinoline-4-carboxamide
CID 3318131
2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 5172120
2-(2,8-dimethylquinolin-4-yl)sulfanyl-N-[(4-ethoxyphenyl)methylideneamino]acetamide
CID 1130746
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
CID 10363356
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-[(E)-(4-bromophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide
CID 6880658
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 46300731

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-2-(2-ethoxyacridin-9-yl)sulfanylacetamide?
The IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-2-(2-ethoxyacridin-9-yl)sulfanylacetamide (CID 14983539) is N-[(E)-(4-bromophenyl)methylideneamino]-2-(2-ethoxyacridin-9-yl)sulfanylacetamide.
What is the SMILES notation for N-[(E)-(4-bromophenyl)methylideneamino]-2-(2-ethoxyacridin-9-yl)sulfanylacetamide?
The canonical SMILES for N-[(E)-(4-bromophenyl)methylideneamino]-2-(2-ethoxyacridin-9-yl)sulfanylacetamide is CCOc1ccc2nc3ccccc3c(SCC(=O)N/N=C/c3ccc(Br)cc3)c2c1.
What is the InChIKey of N-[(E)-(4-bromophenyl)methylideneamino]-2-(2-ethoxyacridin-9-yl)sulfanylacetamide?
The InChIKey is IEJOXLFPBDYRPH-VULFUBBASA-N. The full InChI is InChI=1S/C24H20BrN3O2S/c1-2-30-18-11-12-22-20(13-18)24(19-5-3-4-6-21(19)27-22)31-15-23(29)28-26-14-16-7-9-17(25)10-8-16/h3-14H,2,15H2,1H3,(H,28,29)/b26-14+.
What are the key properties of N-[(E)-(4-bromophenyl)methylideneamino]-2-(2-ethoxyacridin-9-yl)sulfanylacetamide?
N-[(E)-(4-bromophenyl)methylideneamino]-2-(2-ethoxyacridin-9-yl)sulfanylacetamide has a molecular weight of 494.41 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-bromophenyl)methylideneamino]-2-(2-ethoxyacridin-9-yl)sulfanylacetamide is sourced from PubChem (CID 14983539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).