methyl 5-methylsulfanyl-4-[4-[4-(trifluoromethylsulfonylamino)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate

C17H13F3N2O4S4 — CID 18537216

IUPACmethyl 5-methylsulfanyl-4-[4-[4-(trifluoromethylsulfonylamino)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2nc(-c3ccc(NS(=O)(=O)C(F)(F)F)cc3)cs2)c(SC)s1
InChIInChI=1S/C17H13F3N2O4S4/c1-26-15(23)13-7-11(16(27-2)29-13)14-21-12(8-28-14)9-3-5-10(6-4-9)22-30(24,25)17(18,19)20/h3-8,22H,1-2H3
InChIKeyPSUJUWZQWOYBLG-UHFFFAOYSA-N
MW494.56 g/mol
LogP5.31
Rot. Bonds6

About methyl 5-methylsulfanyl-4-[4-[4-(trifluoromethylsulfonylamino)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate

methyl 5-methylsulfanyl-4-[4-[4-(trifluoromethylsulfonylamino)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate (PubChem CID 18537216) has the molecular formula C17H13F3N2O4S4 and a molecular weight of 494.56 g/mol. Its IUPAC name is methyl 5-methylsulfanyl-4-[4-[4-(trifluoromethylsulfonylamino)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-methylsulfanyl-4-[4-[4-(trifluoromethylsulfonylamino)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate
PubChem CID18537216
Molecular FormulaC17H13F3N2O4S4
Molecular Weight494.56 g/mol
Exact Mass493.97
IUPAC Namemethyl 5-methylsulfanyl-4-[4-[4-(trifluoromethylsulfonylamino)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2nc(-c3ccc(NS(=O)(=O)C(F)(F)F)cc3)cs2)c(SC)s1
InChIInChI=1S/C17H13F3N2O4S4/c1-26-15(23)13-7-11(16(27-2)29-13)14-21-12(8-28-14)9-3-5-10(6-4-9)22-30(24,25)17(18,19)20/h3-8,22H,1-2H3
InChIKeyPSUJUWZQWOYBLG-UHFFFAOYSA-N
XLogP5.31
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.56
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 5-methylsulfanyl-4-[4-[4-(trifluoromethylsulfonylamino)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate 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

4-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid;5-methylsulfanyl-4-[4-[4-(trifluoromethylsulfonylamino)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylic acid
CID 70208847
methyl 4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate
CID 18537443
methyl 5-(4-methoxyphenyl)sulfanyl-4-(4-phenyl-1,3-thiazol-2-yl)thiophene-2-carboxylate
CID 57053883
methyl 4-[4-(4-tert-butyl-2-methylfuran-3-yl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate
CID 18672194
methyl 4-(2-amino-1,3-thiazol-4-yl)-5-methylsulfanylthiophene-2-carboxylate
CID 18537166
methyl 5-methylsulfanyl-4-(6-phenyl-2-pyridinyl)thiophene-2-carboxylate
CID 18536958
5-methylsulfanyl-4-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboximidamide;hydrochloride
CID 70104779
methyl 4-[2-(4-benzylanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide
CID 18536776
methyl 4-[2-(benzhydrylamino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide
CID 18537160
5-methylsulfanyl-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)thiophene-2-carboxylic acid
CID 141025710
5-methylsulfanyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide
CID 18536922
5-methylsulfanyl-4-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboximidamide
CID 18537148

Frequently Asked Questions

What is the IUPAC name of methyl 5-methylsulfanyl-4-[4-[4-(trifluoromethylsulfonylamino)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-methylsulfanyl-4-[4-[4-(trifluoromethylsulfonylamino)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate (CID 18537216) is methyl 5-methylsulfanyl-4-[4-[4-(trifluoromethylsulfonylamino)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-methylsulfanyl-4-[4-[4-(trifluoromethylsulfonylamino)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-methylsulfanyl-4-[4-[4-(trifluoromethylsulfonylamino)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate is COC(=O)c1cc(-c2nc(-c3ccc(NS(=O)(=O)C(F)(F)F)cc3)cs2)c(SC)s1.
What is the InChIKey of methyl 5-methylsulfanyl-4-[4-[4-(trifluoromethylsulfonylamino)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate?
The InChIKey is PSUJUWZQWOYBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O4S4/c1-26-15(23)13-7-11(16(27-2)29-13)14-21-12(8-28-14)9-3-5-10(6-4-9)22-30(24,25)17(18,19)20/h3-8,22H,1-2H3.
What are the key properties of methyl 5-methylsulfanyl-4-[4-[4-(trifluoromethylsulfonylamino)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate?
methyl 5-methylsulfanyl-4-[4-[4-(trifluoromethylsulfonylamino)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate has a molecular weight of 494.56 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methylsulfanyl-4-[4-[4-(trifluoromethylsulfonylamino)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate is sourced from PubChem (CID 18537216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).