1-(4-fluorophenyl)ethyl 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate

C19H16FNO2S2 — CID 18285038

IUPAC1-(4-fluorophenyl)ethyl 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
SMILESCC(OC(=O)c1ccc(SCc2cscn2)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H16FNO2S2/c1-13(14-2-6-16(20)7-3-14)23-19(22)15-4-8-18(9-5-15)25-11-17-10-24-12-21-17/h2-10,12-13H,11H2,1H3
InChIKeyQKKGNBORVRNSSC-UHFFFAOYSA-N
MW373.47 g/mol
LogP5.49
Rot. Bonds6

About 1-(4-fluorophenyl)ethyl 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate

1-(4-fluorophenyl)ethyl 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate (PubChem CID 18285038) has the molecular formula C19H16FNO2S2 and a molecular weight of 373.47 g/mol. Its IUPAC name is 1-(4-fluorophenyl)ethyl 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate.

Molecular Properties

Compound Name1-(4-fluorophenyl)ethyl 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
PubChem CID18285038
Molecular FormulaC19H16FNO2S2
Molecular Weight373.47 g/mol
Exact Mass373.06
IUPAC Name1-(4-fluorophenyl)ethyl 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
SMILESCC(OC(=O)c1ccc(SCc2cscn2)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H16FNO2S2/c1-13(14-2-6-16(20)7-3-14)23-19(22)15-4-8-18(9-5-15)25-11-17-10-24-12-21-17/h2-10,12-13H,11H2,1H3
InChIKeyQKKGNBORVRNSSC-UHFFFAOYSA-N
XLogP5.49
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.47
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)ethyl 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The IUPAC name of 1-(4-fluorophenyl)ethyl 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate (CID 18285038) is 1-(4-fluorophenyl)ethyl 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate.
What is the SMILES notation for 1-(4-fluorophenyl)ethyl 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The canonical SMILES for 1-(4-fluorophenyl)ethyl 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate is CC(OC(=O)c1ccc(SCc2cscn2)cc1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)ethyl 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The InChIKey is QKKGNBORVRNSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO2S2/c1-13(14-2-6-16(20)7-3-14)23-19(22)15-4-8-18(9-5-15)25-11-17-10-24-12-21-17/h2-10,12-13H,11H2,1H3.
What are the key properties of 1-(4-fluorophenyl)ethyl 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
1-(4-fluorophenyl)ethyl 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate has a molecular weight of 373.47 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)ethyl 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate is sourced from PubChem (CID 18285038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).