ethyl 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]benzoate

C18H14FNO2S — CID 147542580

IUPACethyl 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2csc(-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C18H14FNO2S/c1-2-22-18(21)14-5-3-4-13(10-14)16-11-23-17(20-16)12-6-8-15(19)9-7-12/h3-11H,2H2,1H3
InChIKeyFPFCLICTFCTCIE-UHFFFAOYSA-N
MW327.38 g/mol
LogP4.79
Rot. Bonds4

About ethyl 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]benzoate

ethyl 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]benzoate (PubChem CID 147542580) has the molecular formula C18H14FNO2S and a molecular weight of 327.38 g/mol. Its IUPAC name is ethyl 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]benzoate
PubChem CID147542580
Molecular FormulaC18H14FNO2S
Molecular Weight327.38 g/mol
Exact Mass327.07
IUPAC Nameethyl 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2csc(-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C18H14FNO2S/c1-2-22-18(21)14-5-3-4-13(10-14)16-11-23-17(20-16)12-6-8-15(19)9-7-12/h3-11H,2H2,1H3
InChIKeyFPFCLICTFCTCIE-UHFFFAOYSA-N
XLogP4.79
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]benzoate?
The IUPAC name of ethyl 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]benzoate (CID 147542580) is ethyl 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]benzoate.
What is the SMILES notation for ethyl 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]benzoate?
The canonical SMILES for ethyl 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]benzoate is CCOC(=O)c1cccc(-c2csc(-c3ccc(F)cc3)n2)c1.
What is the InChIKey of ethyl 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]benzoate?
The InChIKey is FPFCLICTFCTCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO2S/c1-2-22-18(21)14-5-3-4-13(10-14)16-11-23-17(20-16)12-6-8-15(19)9-7-12/h3-11H,2H2,1H3.
What are the key properties of ethyl 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]benzoate?
ethyl 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]benzoate has a molecular weight of 327.38 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]benzoate is sourced from PubChem (CID 147542580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).