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

C25H22ClFN2O2S — CID 130385905

IUPACN-[2-(2-chlorophenyl)ethyl]-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzamide
SMILESCc1cc(C(=O)NCCc2ccccc2Cl)ccc1N1C(=O)CSC1c1ccc(F)cc1
InChIInChI=1S/C25H22ClFN2O2S/c1-16-14-19(24(31)28-13-12-17-4-2-3-5-21(17)26)8-11-22(16)29-23(30)15-32-25(29)18-6-9-20(27)10-7-18/h2-11,14,25H,12-13,15H2,1H3,(H,28,31)
InChIKeyIHXHDJILTFFZLF-UHFFFAOYSA-N
MW468.98 g/mol
LogP5.54
Rot. Bonds6

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

N-[2-(2-chlorophenyl)ethyl]-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzamide (PubChem CID 130385905) has the molecular formula C25H22ClFN2O2S and a molecular weight of 468.98 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)ethyl]-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)ethyl]-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzamide
PubChem CID130385905
Molecular FormulaC25H22ClFN2O2S
Molecular Weight468.98 g/mol
Exact Mass468.11
IUPAC NameN-[2-(2-chlorophenyl)ethyl]-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzamide
SMILESCc1cc(C(=O)NCCc2ccccc2Cl)ccc1N1C(=O)CSC1c1ccc(F)cc1
InChIInChI=1S/C25H22ClFN2O2S/c1-16-14-19(24(31)28-13-12-17-4-2-3-5-21(17)26)8-11-22(16)29-23(30)15-32-25(29)18-6-9-20(27)10-7-18/h2-11,14,25H,12-13,15H2,1H3,(H,28,31)
InChIKeyIHXHDJILTFFZLF-UHFFFAOYSA-N
XLogP5.54
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.98
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)ethyl]-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzamide?
The IUPAC name of N-[2-(2-chlorophenyl)ethyl]-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzamide (CID 130385905) is N-[2-(2-chlorophenyl)ethyl]-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzamide.
What is the SMILES notation for N-[2-(2-chlorophenyl)ethyl]-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzamide?
The canonical SMILES for N-[2-(2-chlorophenyl)ethyl]-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzamide is Cc1cc(C(=O)NCCc2ccccc2Cl)ccc1N1C(=O)CSC1c1ccc(F)cc1.
What is the InChIKey of N-[2-(2-chlorophenyl)ethyl]-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzamide?
The InChIKey is IHXHDJILTFFZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN2O2S/c1-16-14-19(24(31)28-13-12-17-4-2-3-5-21(17)26)8-11-22(16)29-23(30)15-32-25(29)18-6-9-20(27)10-7-18/h2-11,14,25H,12-13,15H2,1H3,(H,28,31).
What are the key properties of N-[2-(2-chlorophenyl)ethyl]-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzamide?
N-[2-(2-chlorophenyl)ethyl]-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzamide has a molecular weight of 468.98 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)ethyl]-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzamide is sourced from PubChem (CID 130385905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).