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

C21H15F3N2O4S4 — CID 57121267

IUPACmethyl 5-methylsulfanyl-4-[4-[4-[4-(trifluoromethylsulfonyl)-1H-pyrrol-2-yl]phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2nc(-c3ccc(-c4cc(S(=O)(=O)C(F)(F)F)c[nH]4)cc3)cs2)c(SC)s1
InChIInChI=1S/C21H15F3N2O4S4/c1-30-19(27)17-8-14(20(31-2)33-17)18-26-16(10-32-18)12-5-3-11(4-6-12)15-7-13(9-25-15)34(28,29)21(22,23)24/h3-10,25H,1-2H3
InChIKeyMRWMPGDAUGYSLU-UHFFFAOYSA-N
MW544.62 g/mol
LogP6.34
Rot. Bonds6

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

methyl 5-methylsulfanyl-4-[4-[4-[4-(trifluoromethylsulfonyl)-1H-pyrrol-2-yl]phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate (PubChem CID 57121267) has the molecular formula C21H15F3N2O4S4 and a molecular weight of 544.62 g/mol. Its IUPAC name is methyl 5-methylsulfanyl-4-[4-[4-[4-(trifluoromethylsulfonyl)-1H-pyrrol-2-yl]phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-methylsulfanyl-4-[4-[4-[4-(trifluoromethylsulfonyl)-1H-pyrrol-2-yl]phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate
PubChem CID57121267
Molecular FormulaC21H15F3N2O4S4
Molecular Weight544.62 g/mol
Exact Mass543.99
IUPAC Namemethyl 5-methylsulfanyl-4-[4-[4-[4-(trifluoromethylsulfonyl)-1H-pyrrol-2-yl]phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2nc(-c3ccc(-c4cc(S(=O)(=O)C(F)(F)F)c[nH]4)cc3)cs2)c(SC)s1
InChIInChI=1S/C21H15F3N2O4S4/c1-30-19(27)17-8-14(20(31-2)33-17)18-26-16(10-32-18)12-5-3-11(4-6-12)15-7-13(9-25-15)34(28,29)21(22,23)24/h3-10,25H,1-2H3
InChIKeyMRWMPGDAUGYSLU-UHFFFAOYSA-N
XLogP6.34
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.62
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methylsulfanyl-4-[4-[4-[4-(trifluoromethylsulfonyl)-1H-pyrrol-2-yl]phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-methylsulfanyl-4-[4-[4-[4-(trifluoromethylsulfonyl)-1H-pyrrol-2-yl]phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate (CID 57121267) is methyl 5-methylsulfanyl-4-[4-[4-[4-(trifluoromethylsulfonyl)-1H-pyrrol-2-yl]phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-methylsulfanyl-4-[4-[4-[4-(trifluoromethylsulfonyl)-1H-pyrrol-2-yl]phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-methylsulfanyl-4-[4-[4-[4-(trifluoromethylsulfonyl)-1H-pyrrol-2-yl]phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate is COC(=O)c1cc(-c2nc(-c3ccc(-c4cc(S(=O)(=O)C(F)(F)F)c[nH]4)cc3)cs2)c(SC)s1.
What is the InChIKey of methyl 5-methylsulfanyl-4-[4-[4-[4-(trifluoromethylsulfonyl)-1H-pyrrol-2-yl]phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate?
The InChIKey is MRWMPGDAUGYSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O4S4/c1-30-19(27)17-8-14(20(31-2)33-17)18-26-16(10-32-18)12-5-3-11(4-6-12)15-7-13(9-25-15)34(28,29)21(22,23)24/h3-10,25H,1-2H3.
What are the key properties of methyl 5-methylsulfanyl-4-[4-[4-[4-(trifluoromethylsulfonyl)-1H-pyrrol-2-yl]phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate?
methyl 5-methylsulfanyl-4-[4-[4-[4-(trifluoromethylsulfonyl)-1H-pyrrol-2-yl]phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate has a molecular weight of 544.62 g/mol, XLogP of 6.34, 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-[4-(trifluoromethylsulfonyl)-1H-pyrrol-2-yl]phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate is sourced from PubChem (CID 57121267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).