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

C7H6ClF2NO3S — CID 82005070

IUPACmethyl 4-chloro-2-(2,2-difluoroethoxy)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(OCC(F)F)nc1Cl
InChIInChI=1S/C7H6ClF2NO3S/c1-13-6(12)4-5(8)11-7(15-4)14-2-3(9)10/h3H,2H2,1H3
InChIKeyFTEZVAOIDBAXAV-UHFFFAOYSA-N
MW257.64 g/mol
LogP2.23
Rot. Bonds4

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

methyl 4-chloro-2-(2,2-difluoroethoxy)-1,3-thiazole-5-carboxylate (PubChem CID 82005070) has the molecular formula C7H6ClF2NO3S and a molecular weight of 257.64 g/mol. Its IUPAC name is methyl 4-chloro-2-(2,2-difluoroethoxy)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(2,2-difluoroethoxy)-1,3-thiazole-5-carboxylate
PubChem CID82005070
Molecular FormulaC7H6ClF2NO3S
Molecular Weight257.64 g/mol
Exact Mass256.97
IUPAC Namemethyl 4-chloro-2-(2,2-difluoroethoxy)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(OCC(F)F)nc1Cl
InChIInChI=1S/C7H6ClF2NO3S/c1-13-6(12)4-5(8)11-7(15-4)14-2-3(9)10/h3H,2H2,1H3
InChIKeyFTEZVAOIDBAXAV-UHFFFAOYSA-N
XLogP2.23
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.64
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(2,2-difluoroethoxy)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(2,2-difluoroethoxy)-1,3-thiazole-5-carboxylate (CID 82005070) is methyl 4-chloro-2-(2,2-difluoroethoxy)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(2,2-difluoroethoxy)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(2,2-difluoroethoxy)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(OCC(F)F)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-(2,2-difluoroethoxy)-1,3-thiazole-5-carboxylate?
The InChIKey is FTEZVAOIDBAXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClF2NO3S/c1-13-6(12)4-5(8)11-7(15-4)14-2-3(9)10/h3H,2H2,1H3.
What are the key properties of methyl 4-chloro-2-(2,2-difluoroethoxy)-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-(2,2-difluoroethoxy)-1,3-thiazole-5-carboxylate has a molecular weight of 257.64 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(2,2-difluoroethoxy)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 82005070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).