1,3-thiazol-2-ylmethyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate

C19H18F5N3O2S2 — CID 175162901

IUPAC1,3-thiazol-2-ylmethyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCC(C)Cc1c(C(=O)OCc2nccs2)c(C(F)F)nc(C(F)(F)F)c1C1=NCCS1
InChIInChI=1S/C19H18F5N3O2S2/c1-9(2)7-10-12(18(28)29-8-11-25-3-5-30-11)14(16(20)21)27-15(19(22,23)24)13(10)17-26-4-6-31-17/h3,5,9,16H,4,6-8H2,1-2H3
InChIKeyDBTOLQOTPHOYQP-UHFFFAOYSA-N
MW479.50 g/mol
LogP5.54
Rot. Bonds7

About 1,3-thiazol-2-ylmethyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate

1,3-thiazol-2-ylmethyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 175162901) has the molecular formula C19H18F5N3O2S2 and a molecular weight of 479.50 g/mol. Its IUPAC name is 1,3-thiazol-2-ylmethyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name1,3-thiazol-2-ylmethyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID175162901
Molecular FormulaC19H18F5N3O2S2
Molecular Weight479.50 g/mol
Exact Mass479.08
IUPAC Name1,3-thiazol-2-ylmethyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCC(C)Cc1c(C(=O)OCc2nccs2)c(C(F)F)nc(C(F)(F)F)c1C1=NCCS1
InChIInChI=1S/C19H18F5N3O2S2/c1-9(2)7-10-12(18(28)29-8-11-25-3-5-30-11)14(16(20)21)27-15(19(22,23)24)13(10)17-26-4-6-31-17/h3,5,9,16H,4,6-8H2,1-2H3
InChIKeyDBTOLQOTPHOYQP-UHFFFAOYSA-N
XLogP5.54
TPSA64.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.50
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 2-methyl-6-phenyl-4-(1,3-thiazol-2-yl)pyridine-3-carboxylate
CID 11232567
[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl] pyridine-3-carboxylate
CID 99856884
3-Pyridinecarboxylic acid, 2-(difluoromethyl)-4-(2-methylpropyl)-5-(2-thiazolyl)-6-(trifluoromethyl)-, methyl ester
CID 189516
Methyl 5-[(2-chloro-5-thiazolyl)-hydroxymethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinecarboxylate
CID 20098200
Ethyl 2-fluoro-5-{2-[4-(trifluoromethyl)pyridin-3-yl]-1,3-thiazol-4-yl}benzoate
CID 22049705
Methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyridin-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 22668772
Methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyridin-2-ylmethylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 22668833
Methyl 6-[[[4-cyano-3-[2-(trifluoromethyl)phenyl]phenyl]-(1,3-thiazol-5-yl)methoxy]methyl]pyridine-3-carboxylate
CID 142094098
Methyl 5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]pyridine-3-carboxylate
CID 159760061
Methyl 2-(1,3-thiazol-2-yl)-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 169088554
4-(2-Methylpropyl)-2-(1,3-thiazol-2-yl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 170312967
Methyl 5-(1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 172705732

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-2-ylmethyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of 1,3-thiazol-2-ylmethyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate (CID 175162901) is 1,3-thiazol-2-ylmethyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for 1,3-thiazol-2-ylmethyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for 1,3-thiazol-2-ylmethyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate is CC(C)Cc1c(C(=O)OCc2nccs2)c(C(F)F)nc(C(F)(F)F)c1C1=NCCS1.
What is the InChIKey of 1,3-thiazol-2-ylmethyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is DBTOLQOTPHOYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F5N3O2S2/c1-9(2)7-10-12(18(28)29-8-11-25-3-5-30-11)14(16(20)21)27-15(19(22,23)24)13(10)17-26-4-6-31-17/h3,5,9,16H,4,6-8H2,1-2H3.
What are the key properties of 1,3-thiazol-2-ylmethyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
1,3-thiazol-2-ylmethyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 479.50 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-2-ylmethyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 175162901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).