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

C10H10F3NO3S — CID 106696642

IUPACmethyl 5-acetyl-2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(CCC(F)(F)F)sc1C(C)=O
InChIInChI=1S/C10H10F3NO3S/c1-5(15)8-7(9(16)17-2)14-6(18-8)3-4-10(11,12)13/h3-4H2,1-2H3
InChIKeyDZIBIBNJPRSVDZ-UHFFFAOYSA-N
MW281.25 g/mol
LogP2.63
Rot. Bonds4

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

methyl 5-acetyl-2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylate (PubChem CID 106696642) has the molecular formula C10H10F3NO3S and a molecular weight of 281.25 g/mol. Its IUPAC name is methyl 5-acetyl-2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylate
PubChem CID106696642
Molecular FormulaC10H10F3NO3S
Molecular Weight281.25 g/mol
Exact Mass281.03
IUPAC Namemethyl 5-acetyl-2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(CCC(F)(F)F)sc1C(C)=O
InChIInChI=1S/C10H10F3NO3S/c1-5(15)8-7(9(16)17-2)14-6(18-8)3-4-10(11,12)13/h3-4H2,1-2H3
InChIKeyDZIBIBNJPRSVDZ-UHFFFAOYSA-N
XLogP2.63
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.25
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-acetyl-2-(2,2-dimethylpropyl)-1,3-thiazole-4-carboxylate
CID 106696519
methyl 5-acetyl-2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-4-carboxylate
CID 106697133
methyl 5-acetyl-2-[(2,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 106696605
methyl 5-acetyl-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 106696459
methyl 5-acetyl-2-[(3-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylate
CID 106696485
methyl 5-acetyl-2-[(2-methoxy-2-oxoethyl)amino]-1,3-thiazole-4-carboxylate
CID 106696783
5-acetyl-2-(methoxymethyl)-1,3-thiazole-4-carboxylic acid
CID 106696340
ethyl 5-acetyl-2-(methylaminomethyl)-1,3-thiazole-4-carboxylate
CID 107380120
methyl 5-methyl-2-propyl-1,3-thiazole-4-carboxylate
CID 115422950
5-acetyl-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-4-carboxylic acid
CID 106697562
methyl 2-(2-acetamidoethylamino)-5-acetyl-1,3-thiazole-4-carboxylate
CID 106697022
methyl 5-acetyl-2-[2-(1,3-thiazol-2-yl)ethylamino]-1,3-thiazole-4-carboxylate
CID 106697576

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-acetyl-2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylate (CID 106696642) is methyl 5-acetyl-2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(CCC(F)(F)F)sc1C(C)=O.
What is the InChIKey of methyl 5-acetyl-2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylate?
The InChIKey is DZIBIBNJPRSVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO3S/c1-5(15)8-7(9(16)17-2)14-6(18-8)3-4-10(11,12)13/h3-4H2,1-2H3.
What are the key properties of methyl 5-acetyl-2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylate?
methyl 5-acetyl-2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylate has a molecular weight of 281.25 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106696642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).