methyl 4-[[4-hydroxy-4-(trifluoromethyl)-5H-1,3-thiazol-2-yl]amino]-5-methylsulfanylthiophene-2-carboxylate

C11H11F3N2O3S3 — CID 18536764

IUPACmethyl 4-[[4-hydroxy-4-(trifluoromethyl)-5H-1,3-thiazol-2-yl]amino]-5-methylsulfanylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(NC2=NC(O)(C(F)(F)F)CS2)c(SC)s1
InChIInChI=1S/C11H11F3N2O3S3/c1-19-7(17)6-3-5(8(20-2)22-6)15-9-16-10(18,4-21-9)11(12,13)14/h3,18H,4H2,1-2H3,(H,15,16)
InChIKeyASWYVVOEJHAKAS-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.02
Rot. Bonds3

About methyl 4-[[4-hydroxy-4-(trifluoromethyl)-5H-1,3-thiazol-2-yl]amino]-5-methylsulfanylthiophene-2-carboxylate

methyl 4-[[4-hydroxy-4-(trifluoromethyl)-5H-1,3-thiazol-2-yl]amino]-5-methylsulfanylthiophene-2-carboxylate (PubChem CID 18536764) has the molecular formula C11H11F3N2O3S3 and a molecular weight of 372.42 g/mol. Its IUPAC name is methyl 4-[[4-hydroxy-4-(trifluoromethyl)-5H-1,3-thiazol-2-yl]amino]-5-methylsulfanylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-hydroxy-4-(trifluoromethyl)-5H-1,3-thiazol-2-yl]amino]-5-methylsulfanylthiophene-2-carboxylate
PubChem CID18536764
Molecular FormulaC11H11F3N2O3S3
Molecular Weight372.42 g/mol
Exact Mass371.99
IUPAC Namemethyl 4-[[4-hydroxy-4-(trifluoromethyl)-5H-1,3-thiazol-2-yl]amino]-5-methylsulfanylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(NC2=NC(O)(C(F)(F)F)CS2)c(SC)s1
InChIInChI=1S/C11H11F3N2O3S3/c1-19-7(17)6-3-5(8(20-2)22-6)15-9-16-10(18,4-21-9)11(12,13)14/h3,18H,4H2,1-2H3,(H,15,16)
InChIKeyASWYVVOEJHAKAS-UHFFFAOYSA-N
XLogP3.02
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[4-hydroxy-4-(trifluoromethyl)-5H-1,3-thiazol-2-yl]amino]-5-methylsulfanylthiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-hydroxy-4-(trifluoromethyl)-5H-1,3-thiazol-2-yl]amino]-5-methylsulfanylthiophene-2-carboxylate?
The IUPAC name of methyl 4-[[4-hydroxy-4-(trifluoromethyl)-5H-1,3-thiazol-2-yl]amino]-5-methylsulfanylthiophene-2-carboxylate (CID 18536764) is methyl 4-[[4-hydroxy-4-(trifluoromethyl)-5H-1,3-thiazol-2-yl]amino]-5-methylsulfanylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[[4-hydroxy-4-(trifluoromethyl)-5H-1,3-thiazol-2-yl]amino]-5-methylsulfanylthiophene-2-carboxylate?
The canonical SMILES for methyl 4-[[4-hydroxy-4-(trifluoromethyl)-5H-1,3-thiazol-2-yl]amino]-5-methylsulfanylthiophene-2-carboxylate is COC(=O)c1cc(NC2=NC(O)(C(F)(F)F)CS2)c(SC)s1.
What is the InChIKey of methyl 4-[[4-hydroxy-4-(trifluoromethyl)-5H-1,3-thiazol-2-yl]amino]-5-methylsulfanylthiophene-2-carboxylate?
The InChIKey is ASWYVVOEJHAKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O3S3/c1-19-7(17)6-3-5(8(20-2)22-6)15-9-16-10(18,4-21-9)11(12,13)14/h3,18H,4H2,1-2H3,(H,15,16).
What are the key properties of methyl 4-[[4-hydroxy-4-(trifluoromethyl)-5H-1,3-thiazol-2-yl]amino]-5-methylsulfanylthiophene-2-carboxylate?
methyl 4-[[4-hydroxy-4-(trifluoromethyl)-5H-1,3-thiazol-2-yl]amino]-5-methylsulfanylthiophene-2-carboxylate has a molecular weight of 372.42 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-hydroxy-4-(trifluoromethyl)-5H-1,3-thiazol-2-yl]amino]-5-methylsulfanylthiophene-2-carboxylate is sourced from PubChem (CID 18536764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).