(2S)-N-[4-[(2S)-3-(2-fluoro-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-2-phenylbutanamide

C26H25FN2O2S — CID 93127504

IUPAC(2S)-N-[4-[(2S)-3-(2-fluoro-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-2-phenylbutanamide
SMILESCC[C@H](C(=O)Nc1ccc([C@@H]2SCC(=O)N2c2cc(C)ccc2F)cc1)c1ccccc1
InChIInChI=1S/C26H25FN2O2S/c1-3-21(18-7-5-4-6-8-18)25(31)28-20-12-10-19(11-13-20)26-29(24(30)16-32-26)23-15-17(2)9-14-22(23)27/h4-15,21,26H,3,16H2,1-2H3,(H,28,31)/t21-,26-/m0/s1
InChIKeyQVAMYIPNYOYNHO-LVXARBLLSA-N
MW448.56 g/mol
LogP6.05
Rot. Bonds6

About (2S)-N-[4-[(2S)-3-(2-fluoro-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-2-phenylbutanamide

(2S)-N-[4-[(2S)-3-(2-fluoro-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-2-phenylbutanamide (PubChem CID 93127504) has the molecular formula C26H25FN2O2S and a molecular weight of 448.56 g/mol. Its IUPAC name is (2S)-N-[4-[(2S)-3-(2-fluoro-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-2-phenylbutanamide.

Molecular Properties

Compound Name(2S)-N-[4-[(2S)-3-(2-fluoro-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-2-phenylbutanamide
PubChem CID93127504
Molecular FormulaC26H25FN2O2S
Molecular Weight448.56 g/mol
Exact Mass448.16
IUPAC Name(2S)-N-[4-[(2S)-3-(2-fluoro-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-2-phenylbutanamide
SMILESCC[C@H](C(=O)Nc1ccc([C@@H]2SCC(=O)N2c2cc(C)ccc2F)cc1)c1ccccc1
InChIInChI=1S/C26H25FN2O2S/c1-3-21(18-7-5-4-6-8-18)25(31)28-20-12-10-19(11-13-20)26-29(24(30)16-32-26)23-15-17(2)9-14-22(23)27/h4-15,21,26H,3,16H2,1-2H3,(H,28,31)/t21-,26-/m0/s1
InChIKeyQVAMYIPNYOYNHO-LVXARBLLSA-N
XLogP6.05
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[(2S)-3-(2-fluoro-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-2-phenylbutanamide?
The IUPAC name of (2S)-N-[4-[(2S)-3-(2-fluoro-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-2-phenylbutanamide (CID 93127504) is (2S)-N-[4-[(2S)-3-(2-fluoro-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-2-phenylbutanamide.
What is the SMILES notation for (2S)-N-[4-[(2S)-3-(2-fluoro-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-2-phenylbutanamide?
The canonical SMILES for (2S)-N-[4-[(2S)-3-(2-fluoro-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-2-phenylbutanamide is CC[C@H](C(=O)Nc1ccc([C@@H]2SCC(=O)N2c2cc(C)ccc2F)cc1)c1ccccc1.
What is the InChIKey of (2S)-N-[4-[(2S)-3-(2-fluoro-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-2-phenylbutanamide?
The InChIKey is QVAMYIPNYOYNHO-LVXARBLLSA-N. The full InChI is InChI=1S/C26H25FN2O2S/c1-3-21(18-7-5-4-6-8-18)25(31)28-20-12-10-19(11-13-20)26-29(24(30)16-32-26)23-15-17(2)9-14-22(23)27/h4-15,21,26H,3,16H2,1-2H3,(H,28,31)/t21-,26-/m0/s1.
What are the key properties of (2S)-N-[4-[(2S)-3-(2-fluoro-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-2-phenylbutanamide?
(2S)-N-[4-[(2S)-3-(2-fluoro-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-2-phenylbutanamide has a molecular weight of 448.56 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[(2S)-3-(2-fluoro-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-2-phenylbutanamide is sourced from PubChem (CID 93127504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).