(2-phenyl-1,3-thiazol-4-yl)methyl 3-(4-fluorophenyl)sulfonylpropanoate

C19H16FNO4S2 — CID 7623981

IUPAC(2-phenyl-1,3-thiazol-4-yl)methyl 3-(4-fluorophenyl)sulfonylpropanoate
SMILESO=C(CCS(=O)(=O)c1ccc(F)cc1)OCc1csc(-c2ccccc2)n1
InChIInChI=1S/C19H16FNO4S2/c20-15-6-8-17(9-7-15)27(23,24)11-10-18(22)25-12-16-13-26-19(21-16)14-4-2-1-3-5-14/h1-9,13H,10-12H2
InChIKeySJTFWIPENYAFCO-UHFFFAOYSA-N
MW405.47 g/mol
LogP3.86
Rot. Bonds7

About (2-phenyl-1,3-thiazol-4-yl)methyl 3-(4-fluorophenyl)sulfonylpropanoate

(2-phenyl-1,3-thiazol-4-yl)methyl 3-(4-fluorophenyl)sulfonylpropanoate (PubChem CID 7623981) has the molecular formula C19H16FNO4S2 and a molecular weight of 405.47 g/mol. Its IUPAC name is (2-phenyl-1,3-thiazol-4-yl)methyl 3-(4-fluorophenyl)sulfonylpropanoate.

Molecular Properties

Compound Name(2-phenyl-1,3-thiazol-4-yl)methyl 3-(4-fluorophenyl)sulfonylpropanoate
PubChem CID7623981
Molecular FormulaC19H16FNO4S2
Molecular Weight405.47 g/mol
Exact Mass405.05
IUPAC Name(2-phenyl-1,3-thiazol-4-yl)methyl 3-(4-fluorophenyl)sulfonylpropanoate
SMILESO=C(CCS(=O)(=O)c1ccc(F)cc1)OCc1csc(-c2ccccc2)n1
InChIInChI=1S/C19H16FNO4S2/c20-15-6-8-17(9-7-15)27(23,24)11-10-18(22)25-12-16-13-26-19(21-16)14-4-2-1-3-5-14/h1-9,13H,10-12H2
InChIKeySJTFWIPENYAFCO-UHFFFAOYSA-N
XLogP3.86
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 3-(4-fluorophenyl)sulfonylpropanoate?
The IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 3-(4-fluorophenyl)sulfonylpropanoate (CID 7623981) is (2-phenyl-1,3-thiazol-4-yl)methyl 3-(4-fluorophenyl)sulfonylpropanoate.
What is the SMILES notation for (2-phenyl-1,3-thiazol-4-yl)methyl 3-(4-fluorophenyl)sulfonylpropanoate?
The canonical SMILES for (2-phenyl-1,3-thiazol-4-yl)methyl 3-(4-fluorophenyl)sulfonylpropanoate is O=C(CCS(=O)(=O)c1ccc(F)cc1)OCc1csc(-c2ccccc2)n1.
What is the InChIKey of (2-phenyl-1,3-thiazol-4-yl)methyl 3-(4-fluorophenyl)sulfonylpropanoate?
The InChIKey is SJTFWIPENYAFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO4S2/c20-15-6-8-17(9-7-15)27(23,24)11-10-18(22)25-12-16-13-26-19(21-16)14-4-2-1-3-5-14/h1-9,13H,10-12H2.
What are the key properties of (2-phenyl-1,3-thiazol-4-yl)methyl 3-(4-fluorophenyl)sulfonylpropanoate?
(2-phenyl-1,3-thiazol-4-yl)methyl 3-(4-fluorophenyl)sulfonylpropanoate has a molecular weight of 405.47 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-thiazol-4-yl)methyl 3-(4-fluorophenyl)sulfonylpropanoate is sourced from PubChem (CID 7623981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).