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

C10H12ClF3N2O2S — CID 115486605

IUPACmethyl 4-chloro-2-(5,5,5-trifluoropentylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCCCCC(F)(F)F)nc1Cl
InChIInChI=1S/C10H12ClF3N2O2S/c1-18-8(17)6-7(11)16-9(19-6)15-5-3-2-4-10(12,13)14/h2-5H2,1H3,(H,15,16)
InChIKeyCMZKHTHCWCYQPB-UHFFFAOYSA-N
MW316.73 g/mol
LogP3.73
Rot. Bonds6

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

methyl 4-chloro-2-(5,5,5-trifluoropentylamino)-1,3-thiazole-5-carboxylate (PubChem CID 115486605) has the molecular formula C10H12ClF3N2O2S and a molecular weight of 316.73 g/mol. Its IUPAC name is methyl 4-chloro-2-(5,5,5-trifluoropentylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(5,5,5-trifluoropentylamino)-1,3-thiazole-5-carboxylate
PubChem CID115486605
Molecular FormulaC10H12ClF3N2O2S
Molecular Weight316.73 g/mol
Exact Mass316.03
IUPAC Namemethyl 4-chloro-2-(5,5,5-trifluoropentylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCCCCC(F)(F)F)nc1Cl
InChIInChI=1S/C10H12ClF3N2O2S/c1-18-8(17)6-7(11)16-9(19-6)15-5-3-2-4-10(12,13)14/h2-5H2,1H3,(H,15,16)
InChIKeyCMZKHTHCWCYQPB-UHFFFAOYSA-N
XLogP3.73
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.73
LogP ≤ 53.73
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 4-chloro-2-(5,5,5-trifluoropentylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(5,5,5-trifluoropentylamino)-1,3-thiazole-5-carboxylate (CID 115486605) is methyl 4-chloro-2-(5,5,5-trifluoropentylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(5,5,5-trifluoropentylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(5,5,5-trifluoropentylamino)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NCCCCC(F)(F)F)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-(5,5,5-trifluoropentylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is CMZKHTHCWCYQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClF3N2O2S/c1-18-8(17)6-7(11)16-9(19-6)15-5-3-2-4-10(12,13)14/h2-5H2,1H3,(H,15,16).
What are the key properties of methyl 4-chloro-2-(5,5,5-trifluoropentylamino)-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-(5,5,5-trifluoropentylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 316.73 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(5,5,5-trifluoropentylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 115486605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).