ethyl 2-(4-bromo-2,5-difluorobenzoyl)-3-cyclopropylimino-3-methylsulfanylpropanoate

C16H16BrF2NO3S — CID 91501276

IUPACethyl 2-(4-bromo-2,5-difluorobenzoyl)-3-cyclopropylimino-3-methylsulfanylpropanoate
SMILESCCOC(=O)C(C(=O)c1cc(F)c(Br)cc1F)/C(=N/C1CC1)SC
InChIInChI=1S/C16H16BrF2NO3S/c1-3-23-16(22)13(15(24-2)20-8-4-5-8)14(21)9-6-12(19)10(17)7-11(9)18/h6-8,13H,3-5H2,1-2H3/b20-15-
InChIKeyKHVUXCPKOOJXOD-HKWRFOASSA-N
MW420.28 g/mol
LogP4.01
Rot. Bonds6

About ethyl 2-(4-bromo-2,5-difluorobenzoyl)-3-cyclopropylimino-3-methylsulfanylpropanoate

ethyl 2-(4-bromo-2,5-difluorobenzoyl)-3-cyclopropylimino-3-methylsulfanylpropanoate (PubChem CID 91501276) has the molecular formula C16H16BrF2NO3S and a molecular weight of 420.28 g/mol. Its IUPAC name is ethyl 2-(4-bromo-2,5-difluorobenzoyl)-3-cyclopropylimino-3-methylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-2,5-difluorobenzoyl)-3-cyclopropylimino-3-methylsulfanylpropanoate
PubChem CID91501276
Molecular FormulaC16H16BrF2NO3S
Molecular Weight420.28 g/mol
Exact Mass419.00
IUPAC Nameethyl 2-(4-bromo-2,5-difluorobenzoyl)-3-cyclopropylimino-3-methylsulfanylpropanoate
SMILESCCOC(=O)C(C(=O)c1cc(F)c(Br)cc1F)/C(=N/C1CC1)SC
InChIInChI=1S/C16H16BrF2NO3S/c1-3-23-16(22)13(15(24-2)20-8-4-5-8)14(21)9-6-12(19)10(17)7-11(9)18/h6-8,13H,3-5H2,1-2H3/b20-15-
InChIKeyKHVUXCPKOOJXOD-HKWRFOASSA-N
XLogP4.01
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.28
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 2-(4-bromo-2,5-difluorobenzoyl)-3-cyclopropylimino-3-methylsulfanylpropanoate 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

ethyl 2-(N-cyclopropyl-C-methylsulfanyloxycarbonimidoyl)-3-oxo-3-(2,4,5-trifluoro-3-methoxyphenyl)propanoate
CID 91406978
ethyl 5-bromo-2,4-difluorobenzoate
CID 79018456
ethyl 2,5-dibromo-4-fluorobenzoate
CID 79016537
ethyl 3-(4-bromo-2-fluoro-5-methylphenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate
CID 157375204
butyl 4-bromo-2,5-difluorobenzoate
CID 122492593
ethyl (2R)-2-(cyclopropyliminomethyl)-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate
CID 23328243
4-bromo-2,5-difluoro-N-propylbenzamide
CID 146035179
ethyl 2-(cyclopropyliminomethyl)-3-[2,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-oxopropanoate
CID 54361474
4-bromo-5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2-fluorobenzoic acid
CID 139689292
4-bromo-2-ethoxy-5-fluorobenzoic acid
CID 130090927
ethyl (2R)-2-(2-fluorobenzoyl)-3-oxobutanoate
CID 98099859
diethyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)propanedioate
CID 54155163

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromo-2,5-difluorobenzoyl)-3-cyclopropylimino-3-methylsulfanylpropanoate?
The IUPAC name of ethyl 2-(4-bromo-2,5-difluorobenzoyl)-3-cyclopropylimino-3-methylsulfanylpropanoate (CID 91501276) is ethyl 2-(4-bromo-2,5-difluorobenzoyl)-3-cyclopropylimino-3-methylsulfanylpropanoate.
What is the SMILES notation for ethyl 2-(4-bromo-2,5-difluorobenzoyl)-3-cyclopropylimino-3-methylsulfanylpropanoate?
The canonical SMILES for ethyl 2-(4-bromo-2,5-difluorobenzoyl)-3-cyclopropylimino-3-methylsulfanylpropanoate is CCOC(=O)C(C(=O)c1cc(F)c(Br)cc1F)/C(=N/C1CC1)SC.
What is the InChIKey of ethyl 2-(4-bromo-2,5-difluorobenzoyl)-3-cyclopropylimino-3-methylsulfanylpropanoate?
The InChIKey is KHVUXCPKOOJXOD-HKWRFOASSA-N. The full InChI is InChI=1S/C16H16BrF2NO3S/c1-3-23-16(22)13(15(24-2)20-8-4-5-8)14(21)9-6-12(19)10(17)7-11(9)18/h6-8,13H,3-5H2,1-2H3/b20-15-.
What are the key properties of ethyl 2-(4-bromo-2,5-difluorobenzoyl)-3-cyclopropylimino-3-methylsulfanylpropanoate?
ethyl 2-(4-bromo-2,5-difluorobenzoyl)-3-cyclopropylimino-3-methylsulfanylpropanoate has a molecular weight of 420.28 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromo-2,5-difluorobenzoyl)-3-cyclopropylimino-3-methylsulfanylpropanoate is sourced from PubChem (CID 91501276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).