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

C9H9ClF3NO3S — CID 82789085

IUPACmethyl 4-chloro-2-(4,4,4-trifluorobutoxy)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(OCCCC(F)(F)F)nc1Cl
InChIInChI=1S/C9H9ClF3NO3S/c1-16-7(15)5-6(10)14-8(18-5)17-4-2-3-9(11,12)13/h2-4H2,1H3
InChIKeyAVCJZGZTFSGISI-UHFFFAOYSA-N
MW303.69 g/mol
LogP3.30
Rot. Bonds5

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

methyl 4-chloro-2-(4,4,4-trifluorobutoxy)-1,3-thiazole-5-carboxylate (PubChem CID 82789085) has the molecular formula C9H9ClF3NO3S and a molecular weight of 303.69 g/mol. Its IUPAC name is methyl 4-chloro-2-(4,4,4-trifluorobutoxy)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(4,4,4-trifluorobutoxy)-1,3-thiazole-5-carboxylate
PubChem CID82789085
Molecular FormulaC9H9ClF3NO3S
Molecular Weight303.69 g/mol
Exact Mass302.99
IUPAC Namemethyl 4-chloro-2-(4,4,4-trifluorobutoxy)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(OCCCC(F)(F)F)nc1Cl
InChIInChI=1S/C9H9ClF3NO3S/c1-16-7(15)5-6(10)14-8(18-5)17-4-2-3-9(11,12)13/h2-4H2,1H3
InChIKeyAVCJZGZTFSGISI-UHFFFAOYSA-N
XLogP3.30
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.69
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-chloro-2-(4,4,4-trifluorobutoxy)-1,3-thiazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(4,4,4-trifluorobutoxy)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(4,4,4-trifluorobutoxy)-1,3-thiazole-5-carboxylate (CID 82789085) is methyl 4-chloro-2-(4,4,4-trifluorobutoxy)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(4,4,4-trifluorobutoxy)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(4,4,4-trifluorobutoxy)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(OCCCC(F)(F)F)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-(4,4,4-trifluorobutoxy)-1,3-thiazole-5-carboxylate?
The InChIKey is AVCJZGZTFSGISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3NO3S/c1-16-7(15)5-6(10)14-8(18-5)17-4-2-3-9(11,12)13/h2-4H2,1H3.
What are the key properties of methyl 4-chloro-2-(4,4,4-trifluorobutoxy)-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-(4,4,4-trifluorobutoxy)-1,3-thiazole-5-carboxylate has a molecular weight of 303.69 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(4,4,4-trifluorobutoxy)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 82789085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).