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

C16H18FNO2S — CID 59226309

IUPACethyl 2-(4-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(F)cc2)sc1CC(C)C
InChIInChI=1S/C16H18FNO2S/c1-4-20-16(19)14-13(9-10(2)3)21-15(18-14)11-5-7-12(17)8-6-11/h5-8,10H,4,9H2,1-3H3
InChIKeyQPTBNVSTIXUBFD-UHFFFAOYSA-N
MW307.39 g/mol
LogP4.32
Rot. Bonds5

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

ethyl 2-(4-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate (PubChem CID 59226309) has the molecular formula C16H18FNO2S and a molecular weight of 307.39 g/mol. Its IUPAC name is ethyl 2-(4-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate
PubChem CID59226309
Molecular FormulaC16H18FNO2S
Molecular Weight307.39 g/mol
Exact Mass307.10
IUPAC Nameethyl 2-(4-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(F)cc2)sc1CC(C)C
InChIInChI=1S/C16H18FNO2S/c1-4-20-16(19)14-13(9-10(2)3)21-15(18-14)11-5-7-12(17)8-6-11/h5-8,10H,4,9H2,1-3H3
InChIKeyQPTBNVSTIXUBFD-UHFFFAOYSA-N
XLogP4.32
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(4-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate (CID 59226309) is ethyl 2-(4-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(4-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(-c2ccc(F)cc2)sc1CC(C)C.
What is the InChIKey of ethyl 2-(4-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate?
The InChIKey is QPTBNVSTIXUBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO2S/c1-4-20-16(19)14-13(9-10(2)3)21-15(18-14)11-5-7-12(17)8-6-11/h5-8,10H,4,9H2,1-3H3.
What are the key properties of ethyl 2-(4-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate?
ethyl 2-(4-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate has a molecular weight of 307.39 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 59226309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).