ethyl 2-(N-cyclopropyl-C-methylsulfanyloxycarbonimidoyl)-3-oxo-3-(2,4,5-trifluoro-3-methoxyphenyl)propanoate

C17H18F3NO5S — CID 91406978

IUPACethyl 2-(N-cyclopropyl-C-methylsulfanyloxycarbonimidoyl)-3-oxo-3-(2,4,5-trifluoro-3-methoxyphenyl)propanoate
SMILESCCOC(=O)C(C(=O)c1cc(F)c(F)c(OC)c1F)/C(=N/C1CC1)OSC
InChIInChI=1S/C17H18F3NO5S/c1-4-25-17(23)11(16(26-27-3)21-8-5-6-8)14(22)9-7-10(18)13(20)15(24-2)12(9)19/h7-8,11H,4-6H2,1-3H3/b21-16-
InChIKeyPMCKUJDNRHUIGI-PGMHBOJBSA-N
MW405.39 g/mol
LogP3.33
Rot. Bonds8

About ethyl 2-(N-cyclopropyl-C-methylsulfanyloxycarbonimidoyl)-3-oxo-3-(2,4,5-trifluoro-3-methoxyphenyl)propanoate

ethyl 2-(N-cyclopropyl-C-methylsulfanyloxycarbonimidoyl)-3-oxo-3-(2,4,5-trifluoro-3-methoxyphenyl)propanoate (PubChem CID 91406978) has the molecular formula C17H18F3NO5S and a molecular weight of 405.39 g/mol. Its IUPAC name is ethyl 2-(N-cyclopropyl-C-methylsulfanyloxycarbonimidoyl)-3-oxo-3-(2,4,5-trifluoro-3-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(N-cyclopropyl-C-methylsulfanyloxycarbonimidoyl)-3-oxo-3-(2,4,5-trifluoro-3-methoxyphenyl)propanoate
PubChem CID91406978
Molecular FormulaC17H18F3NO5S
Molecular Weight405.39 g/mol
Exact Mass405.09
IUPAC Nameethyl 2-(N-cyclopropyl-C-methylsulfanyloxycarbonimidoyl)-3-oxo-3-(2,4,5-trifluoro-3-methoxyphenyl)propanoate
SMILESCCOC(=O)C(C(=O)c1cc(F)c(F)c(OC)c1F)/C(=N/C1CC1)OSC
InChIInChI=1S/C17H18F3NO5S/c1-4-25-17(23)11(16(26-27-3)21-8-5-6-8)14(22)9-7-10(18)13(20)15(24-2)12(9)19/h7-8,11H,4-6H2,1-3H3/b21-16-
InChIKeyPMCKUJDNRHUIGI-PGMHBOJBSA-N
XLogP3.33
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)propanedioate
CID 54155163
ethyl 2-(4-bromo-2,5-difluorobenzoyl)-3-cyclopropylimino-3-methylsulfanylpropanoate
CID 91501276
ethyl (2R)-2-(cyclopropyliminomethyl)-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate
CID 23328243
N-butyl-2,4,5-trifluoro-3-methoxybenzamide
CID 91730406
2,4,5-trifluoro-3-methoxybenzoyl chloride
CID 2775281
(2-aminocyclopropyl)-(2,4,5-trifluoro-3-methoxyphenyl)methanone
CID 141049303
2,4,5-trifluoro-N-heptyl-3-methoxybenzamide
CID 91730409
ethyl 3-ethoxy-2-(2,4,5-trifluoro-3-methoxybenzoyl)pent-2-enoate
CID 175366104
3-amino-3-(2,4,5-trifluoro-3-methoxyphenyl)propanoic acid
CID 117115911
2,4,5-trifluoro-N-hexyl-3-methoxy-N-(2,4,5-trifluoro-3-methoxybenzoyl)benzamide
CID 91730464
ethyl 2-fluoro-2-(2,3,5,6-tetrafluorophenoxy)acetate
CID 103288804
[(E)-2-(2,4,5-trifluoro-3-methoxybenzoyl)oxyethenyl] 2,4,5-trifluoro-3-methoxybenzoate
CID 153252588

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N-cyclopropyl-C-methylsulfanyloxycarbonimidoyl)-3-oxo-3-(2,4,5-trifluoro-3-methoxyphenyl)propanoate?
The IUPAC name of ethyl 2-(N-cyclopropyl-C-methylsulfanyloxycarbonimidoyl)-3-oxo-3-(2,4,5-trifluoro-3-methoxyphenyl)propanoate (CID 91406978) is ethyl 2-(N-cyclopropyl-C-methylsulfanyloxycarbonimidoyl)-3-oxo-3-(2,4,5-trifluoro-3-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl 2-(N-cyclopropyl-C-methylsulfanyloxycarbonimidoyl)-3-oxo-3-(2,4,5-trifluoro-3-methoxyphenyl)propanoate?
The canonical SMILES for ethyl 2-(N-cyclopropyl-C-methylsulfanyloxycarbonimidoyl)-3-oxo-3-(2,4,5-trifluoro-3-methoxyphenyl)propanoate is CCOC(=O)C(C(=O)c1cc(F)c(F)c(OC)c1F)/C(=N/C1CC1)OSC.
What is the InChIKey of ethyl 2-(N-cyclopropyl-C-methylsulfanyloxycarbonimidoyl)-3-oxo-3-(2,4,5-trifluoro-3-methoxyphenyl)propanoate?
The InChIKey is PMCKUJDNRHUIGI-PGMHBOJBSA-N. The full InChI is InChI=1S/C17H18F3NO5S/c1-4-25-17(23)11(16(26-27-3)21-8-5-6-8)14(22)9-7-10(18)13(20)15(24-2)12(9)19/h7-8,11H,4-6H2,1-3H3/b21-16-.
What are the key properties of ethyl 2-(N-cyclopropyl-C-methylsulfanyloxycarbonimidoyl)-3-oxo-3-(2,4,5-trifluoro-3-methoxyphenyl)propanoate?
ethyl 2-(N-cyclopropyl-C-methylsulfanyloxycarbonimidoyl)-3-oxo-3-(2,4,5-trifluoro-3-methoxyphenyl)propanoate has a molecular weight of 405.39 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N-cyclopropyl-C-methylsulfanyloxycarbonimidoyl)-3-oxo-3-(2,4,5-trifluoro-3-methoxyphenyl)propanoate is sourced from PubChem (CID 91406978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).