[1-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methoxypropan-2-yl] 3-methylbenzoate

C21H22FNO4S — CID 175167335

IUPAC[1-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methoxypropan-2-yl] 3-methylbenzoate
SMILESCOCC(CN1C(=O)CSC1c1ccc(F)cc1)OC(=O)c1cccc(C)c1
InChIInChI=1S/C21H22FNO4S/c1-14-4-3-5-16(10-14)21(25)27-18(12-26-2)11-23-19(24)13-28-20(23)15-6-8-17(22)9-7-15/h3-10,18,20H,11-13H2,1-2H3
InChIKeyLYPQSIIXPXJOBE-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.58
Rot. Bonds7

About [1-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methoxypropan-2-yl] 3-methylbenzoate

[1-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methoxypropan-2-yl] 3-methylbenzoate (PubChem CID 175167335) has the molecular formula C21H22FNO4S and a molecular weight of 403.48 g/mol. Its IUPAC name is [1-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methoxypropan-2-yl] 3-methylbenzoate.

Molecular Properties

Compound Name[1-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methoxypropan-2-yl] 3-methylbenzoate
PubChem CID175167335
Molecular FormulaC21H22FNO4S
Molecular Weight403.48 g/mol
Exact Mass403.13
IUPAC Name[1-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methoxypropan-2-yl] 3-methylbenzoate
SMILESCOCC(CN1C(=O)CSC1c1ccc(F)cc1)OC(=O)c1cccc(C)c1
InChIInChI=1S/C21H22FNO4S/c1-14-4-3-5-16(10-14)21(25)27-18(12-26-2)11-23-19(24)13-28-20(23)15-6-8-17(22)9-7-15/h3-10,18,20H,11-13H2,1-2H3
InChIKeyLYPQSIIXPXJOBE-UHFFFAOYSA-N
XLogP3.58
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methoxypropan-2-yl] 3-methylbenzoate?
The IUPAC name of [1-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methoxypropan-2-yl] 3-methylbenzoate (CID 175167335) is [1-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methoxypropan-2-yl] 3-methylbenzoate.
What is the SMILES notation for [1-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methoxypropan-2-yl] 3-methylbenzoate?
The canonical SMILES for [1-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methoxypropan-2-yl] 3-methylbenzoate is COCC(CN1C(=O)CSC1c1ccc(F)cc1)OC(=O)c1cccc(C)c1.
What is the InChIKey of [1-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methoxypropan-2-yl] 3-methylbenzoate?
The InChIKey is LYPQSIIXPXJOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO4S/c1-14-4-3-5-16(10-14)21(25)27-18(12-26-2)11-23-19(24)13-28-20(23)15-6-8-17(22)9-7-15/h3-10,18,20H,11-13H2,1-2H3.
What are the key properties of [1-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methoxypropan-2-yl] 3-methylbenzoate?
[1-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methoxypropan-2-yl] 3-methylbenzoate has a molecular weight of 403.48 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methoxypropan-2-yl] 3-methylbenzoate is sourced from PubChem (CID 175167335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).