2-[2-bromo-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]-1-morpholin-4-ylethanone

C20H21BrN2O3S — CID 126383418

IUPAC2-[2-bromo-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]-1-morpholin-4-ylethanone
SMILESCSc1ccccc1/N=C/c1ccc(OCC(=O)N2CCOCC2)c(Br)c1
InChIInChI=1S/C20H21BrN2O3S/c1-27-19-5-3-2-4-17(19)22-13-15-6-7-18(16(21)12-15)26-14-20(24)23-8-10-25-11-9-23/h2-7,12-13H,8-11,14H2,1H3/b22-13+
InChIKeySFLZJANZFGQBQN-LPYMAVHISA-N
MW449.37 g/mol
LogP4.16
Rot. Bonds6

About 2-[2-bromo-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]-1-morpholin-4-ylethanone

2-[2-bromo-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]-1-morpholin-4-ylethanone (PubChem CID 126383418) has the molecular formula C20H21BrN2O3S and a molecular weight of 449.37 g/mol. Its IUPAC name is 2-[2-bromo-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[2-bromo-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]-1-morpholin-4-ylethanone
PubChem CID126383418
Molecular FormulaC20H21BrN2O3S
Molecular Weight449.37 g/mol
Exact Mass448.05
IUPAC Name2-[2-bromo-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]-1-morpholin-4-ylethanone
SMILESCSc1ccccc1/N=C/c1ccc(OCC(=O)N2CCOCC2)c(Br)c1
InChIInChI=1S/C20H21BrN2O3S/c1-27-19-5-3-2-4-17(19)22-13-15-6-7-18(16(21)12-15)26-14-20(24)23-8-10-25-11-9-23/h2-7,12-13H,8-11,14H2,1H3/b22-13+
InChIKeySFLZJANZFGQBQN-LPYMAVHISA-N
XLogP4.16
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.37
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-bromo-4-[(2-bromo-4-methylphenyl)iminomethyl]phenoxy]-1-morpholin-4-ylethanone
CID 126384851
2-[2-bromo-4-[(4-tert-butylphenyl)iminomethyl]phenoxy]-1-morpholin-4-ylethanone
CID 126375425
2-[2-bromo-4-[[4-(2-methoxyphenoxy)phenyl]iminomethyl]phenoxy]-1-morpholin-4-ylethanone
CID 126382780
3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)benzaldehyde
CID 4288065
2-(2-bromophenoxy)-1-morpholin-4-ylethanone
CID 725441
N-[(Z)-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]naphthalene-2-carboxamide
CID 6058236
2-(2-bromo-4-tert-butylphenoxy)-1-morpholin-4-ylethanone
CID 2202684
N-[(Z)-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-4-methylbenzamide
CID 126383669
2-[4-[[4-(1-adamantyl)phenyl]iminomethyl]-2-bromophenoxy]-1-morpholin-4-ylethanone
CID 126379591
N-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]furan-2-carboxamide
CID 4315941
N-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 3269861
N-[(E)-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-(3-methoxyphenyl)acetamide
CID 126379700

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[2-bromo-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]-1-morpholin-4-ylethanone (CID 126383418) is 2-[2-bromo-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[2-bromo-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[2-bromo-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]-1-morpholin-4-ylethanone is CSc1ccccc1/N=C/c1ccc(OCC(=O)N2CCOCC2)c(Br)c1.
What is the InChIKey of 2-[2-bromo-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]-1-morpholin-4-ylethanone?
The InChIKey is SFLZJANZFGQBQN-LPYMAVHISA-N. The full InChI is InChI=1S/C20H21BrN2O3S/c1-27-19-5-3-2-4-17(19)22-13-15-6-7-18(16(21)12-15)26-14-20(24)23-8-10-25-11-9-23/h2-7,12-13H,8-11,14H2,1H3/b22-13+.
What are the key properties of 2-[2-bromo-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]-1-morpholin-4-ylethanone?
2-[2-bromo-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]-1-morpholin-4-ylethanone has a molecular weight of 449.37 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]-1-morpholin-4-ylethanone is sourced from PubChem (CID 126383418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).