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

C10H13F3N2O2S — CID 115523013

IUPACmethyl 2-(5,5,5-trifluoropentylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NCCCCC(F)(F)F)s1
InChIInChI=1S/C10H13F3N2O2S/c1-17-8(16)7-6-15-9(18-7)14-5-3-2-4-10(11,12)13/h6H,2-5H2,1H3,(H,14,15)
InChIKeyVESZPAWITNIOHC-UHFFFAOYSA-N
MW282.29 g/mol
LogP3.07
Rot. Bonds6

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

methyl 2-(5,5,5-trifluoropentylamino)-1,3-thiazole-5-carboxylate (PubChem CID 115523013) has the molecular formula C10H13F3N2O2S and a molecular weight of 282.29 g/mol. Its IUPAC name is methyl 2-(5,5,5-trifluoropentylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(5,5,5-trifluoropentylamino)-1,3-thiazole-5-carboxylate
PubChem CID115523013
Molecular FormulaC10H13F3N2O2S
Molecular Weight282.29 g/mol
Exact Mass282.06
IUPAC Namemethyl 2-(5,5,5-trifluoropentylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NCCCCC(F)(F)F)s1
InChIInChI=1S/C10H13F3N2O2S/c1-17-8(16)7-6-15-9(18-7)14-5-3-2-4-10(11,12)13/h6H,2-5H2,1H3,(H,14,15)
InChIKeyVESZPAWITNIOHC-UHFFFAOYSA-N
XLogP3.07
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5,5,5-trifluoropentylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(5,5,5-trifluoropentylamino)-1,3-thiazole-5-carboxylate (CID 115523013) is methyl 2-(5,5,5-trifluoropentylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(5,5,5-trifluoropentylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(5,5,5-trifluoropentylamino)-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(NCCCCC(F)(F)F)s1.
What is the InChIKey of methyl 2-(5,5,5-trifluoropentylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is VESZPAWITNIOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2S/c1-17-8(16)7-6-15-9(18-7)14-5-3-2-4-10(11,12)13/h6H,2-5H2,1H3,(H,14,15).
What are the key properties of methyl 2-(5,5,5-trifluoropentylamino)-1,3-thiazole-5-carboxylate?
methyl 2-(5,5,5-trifluoropentylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 282.29 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5,5,5-trifluoropentylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 115523013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).