methyl 1-(2-hydroxyethyl)-5-oxo-4-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)anilino]-2H-pyrrole-3-carboxylate

C15H12Cl3F3N2O4S — CID 168564129

IUPACmethyl 1-(2-hydroxyethyl)-5-oxo-4-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)anilino]-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2c(Cl)cc(SC(F)(F)F)c(Cl)c2Cl)C(=O)N(CCO)C1
InChIInChI=1S/C15H12Cl3F3N2O4S/c1-27-14(26)6-5-23(2-3-24)13(25)11(6)22-12-7(16)4-8(9(17)10(12)18)28-15(19,20)21/h4,22,24H,2-3,5H2,1H3
InChIKeyKHYPUODQAJWFSK-UHFFFAOYSA-N
MW479.69 g/mol
LogP3.93
Rot. Bonds6

About methyl 1-(2-hydroxyethyl)-5-oxo-4-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)anilino]-2H-pyrrole-3-carboxylate

methyl 1-(2-hydroxyethyl)-5-oxo-4-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)anilino]-2H-pyrrole-3-carboxylate (PubChem CID 168564129) has the molecular formula C15H12Cl3F3N2O4S and a molecular weight of 479.69 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)-5-oxo-4-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)anilino]-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxyethyl)-5-oxo-4-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)anilino]-2H-pyrrole-3-carboxylate
PubChem CID168564129
Molecular FormulaC15H12Cl3F3N2O4S
Molecular Weight479.69 g/mol
Exact Mass477.95
IUPAC Namemethyl 1-(2-hydroxyethyl)-5-oxo-4-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)anilino]-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2c(Cl)cc(SC(F)(F)F)c(Cl)c2Cl)C(=O)N(CCO)C1
InChIInChI=1S/C15H12Cl3F3N2O4S/c1-27-14(26)6-5-23(2-3-24)13(25)11(6)22-12-7(16)4-8(9(17)10(12)18)28-15(19,20)21/h4,22,24H,2-3,5H2,1H3
InChIKeyKHYPUODQAJWFSK-UHFFFAOYSA-N
XLogP3.93
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.69
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2,6-dichloro-4-iodoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562169
methyl 4-(6-bromo-2,4-dichloro-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562278
methyl 4-[2,6-dichloro-4-(cyanomethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565145
methyl 4-[2-chloro-5-methoxy-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561790
methyl 4-(2-bromo-6-chloro-4-cyanoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565359
methyl 4-(3-chloro-2,6-diethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562002
methyl 4-(2,5-dichloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560945
methyl 4-[3-chloro-4-(2,2,2-trifluoroethoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562832
methyl 4-[(6-chloro-4-fluoro-1H-benzimidazol-5-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564581
methyl 4-[4-(difluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561734
methyl 4-[2,6-dinitro-4-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562088
methyl 4-(3-chloro-2,4-difluoro-6-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565326

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxyethyl)-5-oxo-4-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)anilino]-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2-hydroxyethyl)-5-oxo-4-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)anilino]-2H-pyrrole-3-carboxylate (CID 168564129) is methyl 1-(2-hydroxyethyl)-5-oxo-4-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)anilino]-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxyethyl)-5-oxo-4-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)anilino]-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxyethyl)-5-oxo-4-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)anilino]-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2c(Cl)cc(SC(F)(F)F)c(Cl)c2Cl)C(=O)N(CCO)C1.
What is the InChIKey of methyl 1-(2-hydroxyethyl)-5-oxo-4-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)anilino]-2H-pyrrole-3-carboxylate?
The InChIKey is KHYPUODQAJWFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl3F3N2O4S/c1-27-14(26)6-5-23(2-3-24)13(25)11(6)22-12-7(16)4-8(9(17)10(12)18)28-15(19,20)21/h4,22,24H,2-3,5H2,1H3.
What are the key properties of methyl 1-(2-hydroxyethyl)-5-oxo-4-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)anilino]-2H-pyrrole-3-carboxylate?
methyl 1-(2-hydroxyethyl)-5-oxo-4-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)anilino]-2H-pyrrole-3-carboxylate has a molecular weight of 479.69 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-hydroxyethyl)-5-oxo-4-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)anilino]-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168564129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).