methyl 4-[[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]methyl]benzoate

C18H16FNO3S — CID 130385646

IUPACmethyl 4-[[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)CSC2c2ccc(F)cc2)cc1
InChIInChI=1S/C18H16FNO3S/c1-23-18(22)14-4-2-12(3-5-14)10-20-16(21)11-24-17(20)13-6-8-15(19)9-7-13/h2-9,17H,10-11H2,1H3
InChIKeyXMSIWGULAAPPBR-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.39
Rot. Bonds4

About methyl 4-[[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]methyl]benzoate

methyl 4-[[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]methyl]benzoate (PubChem CID 130385646) has the molecular formula C18H16FNO3S and a molecular weight of 345.40 g/mol. Its IUPAC name is methyl 4-[[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]methyl]benzoate
PubChem CID130385646
Molecular FormulaC18H16FNO3S
Molecular Weight345.40 g/mol
Exact Mass345.08
IUPAC Namemethyl 4-[[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)CSC2c2ccc(F)cc2)cc1
InChIInChI=1S/C18H16FNO3S/c1-23-18(22)14-4-2-12(3-5-14)10-20-16(21)11-24-17(20)13-6-8-15(19)9-7-13/h2-9,17H,10-11H2,1H3
InChIKeyXMSIWGULAAPPBR-UHFFFAOYSA-N
XLogP3.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]methyl]benzoate (CID 130385646) is methyl 4-[[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]methyl]benzoate is COC(=O)c1ccc(CN2C(=O)CSC2c2ccc(F)cc2)cc1.
What is the InChIKey of methyl 4-[[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]methyl]benzoate?
The InChIKey is XMSIWGULAAPPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO3S/c1-23-18(22)14-4-2-12(3-5-14)10-20-16(21)11-24-17(20)13-6-8-15(19)9-7-13/h2-9,17H,10-11H2,1H3.
What are the key properties of methyl 4-[[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]methyl]benzoate?
methyl 4-[[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]methyl]benzoate has a molecular weight of 345.40 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]methyl]benzoate is sourced from PubChem (CID 130385646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).