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

C11H6ClF2NO2S — CID 79078795

IUPACmethyl 4-chloro-2-(2,3-difluorophenyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(-c2cccc(F)c2F)nc1Cl
InChIInChI=1S/C11H6ClF2NO2S/c1-17-11(16)8-9(12)15-10(18-8)5-3-2-4-6(13)7(5)14/h2-4H,1H3
InChIKeyCTRIOQKQOZDCTL-UHFFFAOYSA-N
MW289.69 g/mol
LogP3.53
Rot. Bonds2

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

methyl 4-chloro-2-(2,3-difluorophenyl)-1,3-thiazole-5-carboxylate (PubChem CID 79078795) has the molecular formula C11H6ClF2NO2S and a molecular weight of 289.69 g/mol. Its IUPAC name is methyl 4-chloro-2-(2,3-difluorophenyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(2,3-difluorophenyl)-1,3-thiazole-5-carboxylate
PubChem CID79078795
Molecular FormulaC11H6ClF2NO2S
Molecular Weight289.69 g/mol
Exact Mass288.98
IUPAC Namemethyl 4-chloro-2-(2,3-difluorophenyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(-c2cccc(F)c2F)nc1Cl
InChIInChI=1S/C11H6ClF2NO2S/c1-17-11(16)8-9(12)15-10(18-8)5-3-2-4-6(13)7(5)14/h2-4H,1H3
InChIKeyCTRIOQKQOZDCTL-UHFFFAOYSA-N
XLogP3.53
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.69
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(2,3-difluorophenyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(2,3-difluorophenyl)-1,3-thiazole-5-carboxylate (CID 79078795) is methyl 4-chloro-2-(2,3-difluorophenyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(2,3-difluorophenyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(2,3-difluorophenyl)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(-c2cccc(F)c2F)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-(2,3-difluorophenyl)-1,3-thiazole-5-carboxylate?
The InChIKey is CTRIOQKQOZDCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF2NO2S/c1-17-11(16)8-9(12)15-10(18-8)5-3-2-4-6(13)7(5)14/h2-4H,1H3.
What are the key properties of methyl 4-chloro-2-(2,3-difluorophenyl)-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-(2,3-difluorophenyl)-1,3-thiazole-5-carboxylate has a molecular weight of 289.69 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(2,3-difluorophenyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 79078795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).