methyl 4-methyl-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carboxylate

C9H11F3N2O2S — CID 80570205

IUPACmethyl 4-methyl-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCCC(F)(F)F)nc1C
InChIInChI=1S/C9H11F3N2O2S/c1-5-6(7(15)16-2)17-8(14-5)13-4-3-9(10,11)12/h3-4H2,1-2H3,(H,13,14)
InChIKeyJVARFFDVBNSZEA-UHFFFAOYSA-N
MW268.26 g/mol
LogP2.60
Rot. Bonds4

About methyl 4-methyl-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carboxylate

methyl 4-methyl-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carboxylate (PubChem CID 80570205) has the molecular formula C9H11F3N2O2S and a molecular weight of 268.26 g/mol. Its IUPAC name is methyl 4-methyl-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carboxylate
PubChem CID80570205
Molecular FormulaC9H11F3N2O2S
Molecular Weight268.26 g/mol
Exact Mass268.05
IUPAC Namemethyl 4-methyl-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCCC(F)(F)F)nc1C
InChIInChI=1S/C9H11F3N2O2S/c1-5-6(7(15)16-2)17-8(14-5)13-4-3-9(10,11)12/h3-4H2,1-2H3,(H,13,14)
InChIKeyJVARFFDVBNSZEA-UHFFFAOYSA-N
XLogP2.60
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-methyl-2-[[3-(methylamino)-3-oxopropyl]amino]-1,3-thiazole-5-carboxylate
CID 80569924
methyl 2-(2,2-dimethylbutylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 103466445
methyl 2-[2-(methanesulfonamido)ethylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 80570296
methyl 2-[[3-(dimethylamino)-3-oxopropyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 80569900
methyl 2-[2-(diethylamino)ethylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 80569626
methyl 2-(3-methoxybutylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 154733975
methyl 4-methyl-2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-thiazole-5-carboxylate
CID 106044634
methyl 4-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]-1,3-thiazole-5-carboxylate
CID 114516930
methyl 2-[2-(2-fluorophenyl)ethylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 80569591
methyl 2-[3-(cyclopropylmethoxy)propylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 114098755
5-acetyl-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-4-carboxylic acid
CID 106697562
methyl 4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1,3-thiazole-5-carboxylate
CID 138012760

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-methyl-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carboxylate (CID 80570205) is methyl 4-methyl-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-methyl-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-methyl-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NCCC(F)(F)F)nc1C.
What is the InChIKey of methyl 4-methyl-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is JVARFFDVBNSZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2S/c1-5-6(7(15)16-2)17-8(14-5)13-4-3-9(10,11)12/h3-4H2,1-2H3,(H,13,14).
What are the key properties of methyl 4-methyl-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carboxylate?
methyl 4-methyl-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 268.26 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 80570205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).