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

C13H11ClFNO2S — CID 122476583

IUPACmethyl 2-(3-chloro-4-fluorophenyl)-5-ethyl-1,3-thiazole-4-carboxylate
SMILESCCc1sc(-c2ccc(F)c(Cl)c2)nc1C(=O)OC
InChIInChI=1S/C13H11ClFNO2S/c1-3-10-11(13(17)18-2)16-12(19-10)7-4-5-9(15)8(14)6-7/h4-6H,3H2,1-2H3
InChIKeyJAHCCLVBPJCLGX-UHFFFAOYSA-N
MW299.75 g/mol
LogP3.95
Rot. Bonds3

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

methyl 2-(3-chloro-4-fluorophenyl)-5-ethyl-1,3-thiazole-4-carboxylate (PubChem CID 122476583) has the molecular formula C13H11ClFNO2S and a molecular weight of 299.75 g/mol. Its IUPAC name is methyl 2-(3-chloro-4-fluorophenyl)-5-ethyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-chloro-4-fluorophenyl)-5-ethyl-1,3-thiazole-4-carboxylate
PubChem CID122476583
Molecular FormulaC13H11ClFNO2S
Molecular Weight299.75 g/mol
Exact Mass299.02
IUPAC Namemethyl 2-(3-chloro-4-fluorophenyl)-5-ethyl-1,3-thiazole-4-carboxylate
SMILESCCc1sc(-c2ccc(F)c(Cl)c2)nc1C(=O)OC
InChIInChI=1S/C13H11ClFNO2S/c1-3-10-11(13(17)18-2)16-12(19-10)7-4-5-9(15)8(14)6-7/h4-6H,3H2,1-2H3
InChIKeyJAHCCLVBPJCLGX-UHFFFAOYSA-N
XLogP3.95
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chloro-4-fluorophenyl)-5-ethyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(3-chloro-4-fluorophenyl)-5-ethyl-1,3-thiazole-4-carboxylate (CID 122476583) is methyl 2-(3-chloro-4-fluorophenyl)-5-ethyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(3-chloro-4-fluorophenyl)-5-ethyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(3-chloro-4-fluorophenyl)-5-ethyl-1,3-thiazole-4-carboxylate is CCc1sc(-c2ccc(F)c(Cl)c2)nc1C(=O)OC.
What is the InChIKey of methyl 2-(3-chloro-4-fluorophenyl)-5-ethyl-1,3-thiazole-4-carboxylate?
The InChIKey is JAHCCLVBPJCLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFNO2S/c1-3-10-11(13(17)18-2)16-12(19-10)7-4-5-9(15)8(14)6-7/h4-6H,3H2,1-2H3.
What are the key properties of methyl 2-(3-chloro-4-fluorophenyl)-5-ethyl-1,3-thiazole-4-carboxylate?
methyl 2-(3-chloro-4-fluorophenyl)-5-ethyl-1,3-thiazole-4-carboxylate has a molecular weight of 299.75 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chloro-4-fluorophenyl)-5-ethyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 122476583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).