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

C9H10ClF3N2O2S — CID 79040963

IUPACmethyl 4-chloro-2-(4,4,4-trifluorobutylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCCCC(F)(F)F)nc1Cl
InChIInChI=1S/C9H10ClF3N2O2S/c1-17-7(16)5-6(10)15-8(18-5)14-4-2-3-9(11,12)13/h2-4H2,1H3,(H,14,15)
InChIKeyVPEQIQKPUIMJKX-UHFFFAOYSA-N
MW302.71 g/mol
LogP3.34
Rot. Bonds5

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

methyl 4-chloro-2-(4,4,4-trifluorobutylamino)-1,3-thiazole-5-carboxylate (PubChem CID 79040963) has the molecular formula C9H10ClF3N2O2S and a molecular weight of 302.71 g/mol. Its IUPAC name is methyl 4-chloro-2-(4,4,4-trifluorobutylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(4,4,4-trifluorobutylamino)-1,3-thiazole-5-carboxylate
PubChem CID79040963
Molecular FormulaC9H10ClF3N2O2S
Molecular Weight302.71 g/mol
Exact Mass302.01
IUPAC Namemethyl 4-chloro-2-(4,4,4-trifluorobutylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCCCC(F)(F)F)nc1Cl
InChIInChI=1S/C9H10ClF3N2O2S/c1-17-7(16)5-6(10)15-8(18-5)14-4-2-3-9(11,12)13/h2-4H2,1H3,(H,14,15)
InChIKeyVPEQIQKPUIMJKX-UHFFFAOYSA-N
XLogP3.34
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.71
LogP ≤ 53.34
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-(4,4,4-trifluorobutylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(4,4,4-trifluorobutylamino)-1,3-thiazole-5-carboxylate (CID 79040963) is methyl 4-chloro-2-(4,4,4-trifluorobutylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(4,4,4-trifluorobutylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(4,4,4-trifluorobutylamino)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NCCCC(F)(F)F)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-(4,4,4-trifluorobutylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is VPEQIQKPUIMJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF3N2O2S/c1-17-7(16)5-6(10)15-8(18-5)14-4-2-3-9(11,12)13/h2-4H2,1H3,(H,14,15).
What are the key properties of methyl 4-chloro-2-(4,4,4-trifluorobutylamino)-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-(4,4,4-trifluorobutylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 302.71 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(4,4,4-trifluorobutylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 79040963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).