4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-N-(3-methoxypropyl)-3-methylbenzamide

C21H23FN2O3S — CID 130385708

IUPAC4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-N-(3-methoxypropyl)-3-methylbenzamide
SMILESCOCCCNC(=O)c1ccc(N2C(=O)CSC2c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C21H23FN2O3S/c1-14-12-16(20(26)23-10-3-11-27-2)6-9-18(14)24-19(25)13-28-21(24)15-4-7-17(22)8-5-15/h4-9,12,21H,3,10-11,13H2,1-2H3,(H,23,26)
InChIKeyIPEZAGYTCPIBGJ-UHFFFAOYSA-N
MW402.49 g/mol
LogP3.68
Rot. Bonds7

About 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-N-(3-methoxypropyl)-3-methylbenzamide

4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-N-(3-methoxypropyl)-3-methylbenzamide (PubChem CID 130385708) has the molecular formula C21H23FN2O3S and a molecular weight of 402.49 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-N-(3-methoxypropyl)-3-methylbenzamide.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-N-(3-methoxypropyl)-3-methylbenzamide
PubChem CID130385708
Molecular FormulaC21H23FN2O3S
Molecular Weight402.49 g/mol
Exact Mass402.14
IUPAC Name4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-N-(3-methoxypropyl)-3-methylbenzamide
SMILESCOCCCNC(=O)c1ccc(N2C(=O)CSC2c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C21H23FN2O3S/c1-14-12-16(20(26)23-10-3-11-27-2)6-9-18(14)24-19(25)13-28-21(24)15-4-7-17(22)8-5-15/h4-9,12,21H,3,10-11,13H2,1-2H3,(H,23,26)
InChIKeyIPEZAGYTCPIBGJ-UHFFFAOYSA-N
XLogP3.68
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-N-(3-methoxypropyl)-3-methylbenzamide?
The IUPAC name of 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-N-(3-methoxypropyl)-3-methylbenzamide (CID 130385708) is 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-N-(3-methoxypropyl)-3-methylbenzamide.
What is the SMILES notation for 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-N-(3-methoxypropyl)-3-methylbenzamide?
The canonical SMILES for 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-N-(3-methoxypropyl)-3-methylbenzamide is COCCCNC(=O)c1ccc(N2C(=O)CSC2c2ccc(F)cc2)c(C)c1.
What is the InChIKey of 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-N-(3-methoxypropyl)-3-methylbenzamide?
The InChIKey is IPEZAGYTCPIBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3S/c1-14-12-16(20(26)23-10-3-11-27-2)6-9-18(14)24-19(25)13-28-21(24)15-4-7-17(22)8-5-15/h4-9,12,21H,3,10-11,13H2,1-2H3,(H,23,26).
What are the key properties of 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-N-(3-methoxypropyl)-3-methylbenzamide?
4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-N-(3-methoxypropyl)-3-methylbenzamide has a molecular weight of 402.49 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-N-(3-methoxypropyl)-3-methylbenzamide is sourced from PubChem (CID 130385708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).