methyl 5-[2-(trifluoromethylsulfanyl)ethylsulfamoyl]-1,3-thiazole-4-carboxylate

C8H9F3N2O4S3 — CID 104772953

IUPACmethyl 5-[2-(trifluoromethylsulfanyl)ethylsulfamoyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1ncsc1S(=O)(=O)NCCSC(F)(F)F
InChIInChI=1S/C8H9F3N2O4S3/c1-17-6(14)5-7(18-4-12-5)20(15,16)13-2-3-19-8(9,10)11/h4,13H,2-3H2,1H3
InChIKeyURKWQZJTEWAAAR-UHFFFAOYSA-N
MW350.37 g/mol
LogP1.46
Rot. Bonds6

About methyl 5-[2-(trifluoromethylsulfanyl)ethylsulfamoyl]-1,3-thiazole-4-carboxylate

methyl 5-[2-(trifluoromethylsulfanyl)ethylsulfamoyl]-1,3-thiazole-4-carboxylate (PubChem CID 104772953) has the molecular formula C8H9F3N2O4S3 and a molecular weight of 350.37 g/mol. Its IUPAC name is methyl 5-[2-(trifluoromethylsulfanyl)ethylsulfamoyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(trifluoromethylsulfanyl)ethylsulfamoyl]-1,3-thiazole-4-carboxylate
PubChem CID104772953
Molecular FormulaC8H9F3N2O4S3
Molecular Weight350.37 g/mol
Exact Mass349.97
IUPAC Namemethyl 5-[2-(trifluoromethylsulfanyl)ethylsulfamoyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1ncsc1S(=O)(=O)NCCSC(F)(F)F
InChIInChI=1S/C8H9F3N2O4S3/c1-17-6(14)5-7(18-4-12-5)20(15,16)13-2-3-19-8(9,10)11/h4,13H,2-3H2,1H3
InChIKeyURKWQZJTEWAAAR-UHFFFAOYSA-N
XLogP1.46
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(trifluoromethylsulfanyl)ethylsulfamoyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-[2-(trifluoromethylsulfanyl)ethylsulfamoyl]-1,3-thiazole-4-carboxylate (CID 104772953) is methyl 5-[2-(trifluoromethylsulfanyl)ethylsulfamoyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-[2-(trifluoromethylsulfanyl)ethylsulfamoyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-[2-(trifluoromethylsulfanyl)ethylsulfamoyl]-1,3-thiazole-4-carboxylate is COC(=O)c1ncsc1S(=O)(=O)NCCSC(F)(F)F.
What is the InChIKey of methyl 5-[2-(trifluoromethylsulfanyl)ethylsulfamoyl]-1,3-thiazole-4-carboxylate?
The InChIKey is URKWQZJTEWAAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O4S3/c1-17-6(14)5-7(18-4-12-5)20(15,16)13-2-3-19-8(9,10)11/h4,13H,2-3H2,1H3.
What are the key properties of methyl 5-[2-(trifluoromethylsulfanyl)ethylsulfamoyl]-1,3-thiazole-4-carboxylate?
methyl 5-[2-(trifluoromethylsulfanyl)ethylsulfamoyl]-1,3-thiazole-4-carboxylate has a molecular weight of 350.37 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(trifluoromethylsulfanyl)ethylsulfamoyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 104772953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).