N-[2-[(2S,5S)-2-(2,4-difluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]ethyl]-N-ethyl-3-fluorobenzamide

C21H21F3N2O2S — CID 93143247

IUPACN-[2-[(2S,5S)-2-(2,4-difluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]ethyl]-N-ethyl-3-fluorobenzamide
SMILESCCN(CCN1C(=O)[C@H](C)S[C@H]1c1ccc(F)cc1F)C(=O)c1cccc(F)c1
InChIInChI=1S/C21H21F3N2O2S/c1-3-25(20(28)14-5-4-6-15(22)11-14)9-10-26-19(27)13(2)29-21(26)17-8-7-16(23)12-18(17)24/h4-8,11-13,21H,3,9-10H2,1-2H3/t13-,21-/m0/s1
InChIKeyOKTDVIWHLZFEKU-ZSEKCTLFSA-N
MW422.47 g/mol
LogP4.23
Rot. Bonds6

About N-[2-[(2S,5S)-2-(2,4-difluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]ethyl]-N-ethyl-3-fluorobenzamide

N-[2-[(2S,5S)-2-(2,4-difluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]ethyl]-N-ethyl-3-fluorobenzamide (PubChem CID 93143247) has the molecular formula C21H21F3N2O2S and a molecular weight of 422.47 g/mol. Its IUPAC name is N-[2-[(2S,5S)-2-(2,4-difluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]ethyl]-N-ethyl-3-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[(2S,5S)-2-(2,4-difluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]ethyl]-N-ethyl-3-fluorobenzamide
PubChem CID93143247
Molecular FormulaC21H21F3N2O2S
Molecular Weight422.47 g/mol
Exact Mass422.13
IUPAC NameN-[2-[(2S,5S)-2-(2,4-difluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]ethyl]-N-ethyl-3-fluorobenzamide
SMILESCCN(CCN1C(=O)[C@H](C)S[C@H]1c1ccc(F)cc1F)C(=O)c1cccc(F)c1
InChIInChI=1S/C21H21F3N2O2S/c1-3-25(20(28)14-5-4-6-15(22)11-14)9-10-26-19(27)13(2)29-21(26)17-8-7-16(23)12-18(17)24/h4-8,11-13,21H,3,9-10H2,1-2H3/t13-,21-/m0/s1
InChIKeyOKTDVIWHLZFEKU-ZSEKCTLFSA-N
XLogP4.23
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,5S)-2-(2,4-difluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]ethyl]-N-ethyl-3-fluorobenzamide?
The IUPAC name of N-[2-[(2S,5S)-2-(2,4-difluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]ethyl]-N-ethyl-3-fluorobenzamide (CID 93143247) is N-[2-[(2S,5S)-2-(2,4-difluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]ethyl]-N-ethyl-3-fluorobenzamide.
What is the SMILES notation for N-[2-[(2S,5S)-2-(2,4-difluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]ethyl]-N-ethyl-3-fluorobenzamide?
The canonical SMILES for N-[2-[(2S,5S)-2-(2,4-difluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]ethyl]-N-ethyl-3-fluorobenzamide is CCN(CCN1C(=O)[C@H](C)S[C@H]1c1ccc(F)cc1F)C(=O)c1cccc(F)c1.
What is the InChIKey of N-[2-[(2S,5S)-2-(2,4-difluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]ethyl]-N-ethyl-3-fluorobenzamide?
The InChIKey is OKTDVIWHLZFEKU-ZSEKCTLFSA-N. The full InChI is InChI=1S/C21H21F3N2O2S/c1-3-25(20(28)14-5-4-6-15(22)11-14)9-10-26-19(27)13(2)29-21(26)17-8-7-16(23)12-18(17)24/h4-8,11-13,21H,3,9-10H2,1-2H3/t13-,21-/m0/s1.
What are the key properties of N-[2-[(2S,5S)-2-(2,4-difluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]ethyl]-N-ethyl-3-fluorobenzamide?
N-[2-[(2S,5S)-2-(2,4-difluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]ethyl]-N-ethyl-3-fluorobenzamide has a molecular weight of 422.47 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,5S)-2-(2,4-difluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]ethyl]-N-ethyl-3-fluorobenzamide is sourced from PubChem (CID 93143247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).