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

C12H9ClFNO3S — CID 64854826

IUPACmethyl 4-chloro-2-(2-fluoro-5-methylphenoxy)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Oc2cc(C)ccc2F)nc1Cl
InChIInChI=1S/C12H9ClFNO3S/c1-6-3-4-7(14)8(5-6)18-12-15-10(13)9(19-12)11(16)17-2/h3-5H,1-2H3
InChIKeyMGCJUSSQCNDOBV-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.82
Rot. Bonds3

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

methyl 4-chloro-2-(2-fluoro-5-methylphenoxy)-1,3-thiazole-5-carboxylate (PubChem CID 64854826) has the molecular formula C12H9ClFNO3S and a molecular weight of 301.73 g/mol. Its IUPAC name is methyl 4-chloro-2-(2-fluoro-5-methylphenoxy)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(2-fluoro-5-methylphenoxy)-1,3-thiazole-5-carboxylate
PubChem CID64854826
Molecular FormulaC12H9ClFNO3S
Molecular Weight301.73 g/mol
Exact Mass301.00
IUPAC Namemethyl 4-chloro-2-(2-fluoro-5-methylphenoxy)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Oc2cc(C)ccc2F)nc1Cl
InChIInChI=1S/C12H9ClFNO3S/c1-6-3-4-7(14)8(5-6)18-12-15-10(13)9(19-12)11(16)17-2/h3-5H,1-2H3
InChIKeyMGCJUSSQCNDOBV-UHFFFAOYSA-N
XLogP3.82
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.82
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-fluoro-5-methylphenoxy)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(2-fluoro-5-methylphenoxy)-1,3-thiazole-5-carboxylate (CID 64854826) is methyl 4-chloro-2-(2-fluoro-5-methylphenoxy)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(2-fluoro-5-methylphenoxy)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(2-fluoro-5-methylphenoxy)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(Oc2cc(C)ccc2F)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-(2-fluoro-5-methylphenoxy)-1,3-thiazole-5-carboxylate?
The InChIKey is MGCJUSSQCNDOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFNO3S/c1-6-3-4-7(14)8(5-6)18-12-15-10(13)9(19-12)11(16)17-2/h3-5H,1-2H3.
What are the key properties of methyl 4-chloro-2-(2-fluoro-5-methylphenoxy)-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-(2-fluoro-5-methylphenoxy)-1,3-thiazole-5-carboxylate has a molecular weight of 301.73 g/mol, XLogP of 3.82, 3 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-fluoro-5-methylphenoxy)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 64854826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).