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

C8H9F3N2O2S — CID 80571432

IUPACmethyl 2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NCCC(F)(F)F)s1
InChIInChI=1S/C8H9F3N2O2S/c1-15-6(14)5-4-13-7(16-5)12-3-2-8(9,10)11/h4H,2-3H2,1H3,(H,12,13)
InChIKeyTVWKFKGWOUAHGQ-UHFFFAOYSA-N
MW254.23 g/mol
LogP2.29
Rot. Bonds4

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

methyl 2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carboxylate (PubChem CID 80571432) has the molecular formula C8H9F3N2O2S and a molecular weight of 254.23 g/mol. Its IUPAC name is methyl 2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carboxylate
PubChem CID80571432
Molecular FormulaC8H9F3N2O2S
Molecular Weight254.23 g/mol
Exact Mass254.03
IUPAC Namemethyl 2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NCCC(F)(F)F)s1
InChIInChI=1S/C8H9F3N2O2S/c1-15-6(14)5-4-13-7(16-5)12-3-2-8(9,10)11/h4H,2-3H2,1H3,(H,12,13)
InChIKeyTVWKFKGWOUAHGQ-UHFFFAOYSA-N
XLogP2.29
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carboxylate (CID 80571432) is methyl 2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(NCCC(F)(F)F)s1.
What is the InChIKey of methyl 2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is TVWKFKGWOUAHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2S/c1-15-6(14)5-4-13-7(16-5)12-3-2-8(9,10)11/h4H,2-3H2,1H3,(H,12,13).
What are the key properties of methyl 2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carboxylate?
methyl 2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 254.23 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 80571432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).