methyl 4-[4-(difluoromethoxy)anilino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate

C13H12F2N2O3S2 — CID 176551332

IUPACmethyl 4-[4-(difluoromethoxy)anilino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(SC)nc1Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C13H12F2N2O3S2/c1-19-11(18)9-10(17-13(21-2)22-9)16-7-3-5-8(6-4-7)20-12(14)15/h3-6,12,16H,1-2H3
InChIKeyZPOXGNGYWGLEJG-UHFFFAOYSA-N
MW346.38 g/mol
LogP4.00
Rot. Bonds6

About methyl 4-[4-(difluoromethoxy)anilino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate

methyl 4-[4-(difluoromethoxy)anilino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate (PubChem CID 176551332) has the molecular formula C13H12F2N2O3S2 and a molecular weight of 346.38 g/mol. Its IUPAC name is methyl 4-[4-(difluoromethoxy)anilino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(difluoromethoxy)anilino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate
PubChem CID176551332
Molecular FormulaC13H12F2N2O3S2
Molecular Weight346.38 g/mol
Exact Mass346.03
IUPAC Namemethyl 4-[4-(difluoromethoxy)anilino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(SC)nc1Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C13H12F2N2O3S2/c1-19-11(18)9-10(17-13(21-2)22-9)16-7-3-5-8(6-4-7)20-12(14)15/h3-6,12,16H,1-2H3
InChIKeyZPOXGNGYWGLEJG-UHFFFAOYSA-N
XLogP4.00
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(difluoromethoxy)anilino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-[4-(difluoromethoxy)anilino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate (CID 176551332) is methyl 4-[4-(difluoromethoxy)anilino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-[4-(difluoromethoxy)anilino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-[4-(difluoromethoxy)anilino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(SC)nc1Nc1ccc(OC(F)F)cc1.
What is the InChIKey of methyl 4-[4-(difluoromethoxy)anilino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate?
The InChIKey is ZPOXGNGYWGLEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O3S2/c1-19-11(18)9-10(17-13(21-2)22-9)16-7-3-5-8(6-4-7)20-12(14)15/h3-6,12,16H,1-2H3.
What are the key properties of methyl 4-[4-(difluoromethoxy)anilino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate?
methyl 4-[4-(difluoromethoxy)anilino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate has a molecular weight of 346.38 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(difluoromethoxy)anilino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 176551332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).