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

C8H8ClF3N2O2S — CID 55175925

IUPACmethyl 4-chloro-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCCC(F)(F)F)nc1Cl
InChIInChI=1S/C8H8ClF3N2O2S/c1-16-6(15)4-5(9)14-7(17-4)13-3-2-8(10,11)12/h2-3H2,1H3,(H,13,14)
InChIKeyHCEPRYJJFZSDJO-UHFFFAOYSA-N
MW288.68 g/mol
LogP2.95
Rot. Bonds4

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

methyl 4-chloro-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carboxylate (PubChem CID 55175925) has the molecular formula C8H8ClF3N2O2S and a molecular weight of 288.68 g/mol. Its IUPAC name is methyl 4-chloro-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carboxylate
PubChem CID55175925
Molecular FormulaC8H8ClF3N2O2S
Molecular Weight288.68 g/mol
Exact Mass287.99
IUPAC Namemethyl 4-chloro-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCCC(F)(F)F)nc1Cl
InChIInChI=1S/C8H8ClF3N2O2S/c1-16-6(15)4-5(9)14-7(17-4)13-3-2-8(10,11)12/h2-3H2,1H3,(H,13,14)
InChIKeyHCEPRYJJFZSDJO-UHFFFAOYSA-N
XLogP2.95
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.68
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 4-amino-2-(ethylamino)-1,3-thiazole-5-carboxylate
CID 26343166
Methyl 4-fluoro-2-(2-oxopropylamino)-1,3-thiazole-5-carboxylate
CID 153550530
Methyl 4-chloro-2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylate
CID 55009569
Methyl 4-chloro-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylate
CID 55009667
Methyl 4-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylate
CID 55009715
Methyl 4-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylate
CID 55009717
Methyl 4-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-5-carboxylate
CID 55151330
Methyl 4-chloro-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 60812115
Methyl 4-chloro-2-(2,2,2-trifluoroethylamino)-1,3-thiazole-5-carboxylate
CID 60846304
Methyl 4-chloro-2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylate
CID 60890468
Methyl 4-chloro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 61361177
Methyl 4-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 65530820

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carboxylate (CID 55175925) is methyl 4-chloro-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NCCC(F)(F)F)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is HCEPRYJJFZSDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF3N2O2S/c1-16-6(15)4-5(9)14-7(17-4)13-3-2-8(10,11)12/h2-3H2,1H3,(H,13,14).
What are the key properties of methyl 4-chloro-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 288.68 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55175925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).