(2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,3-thiazolidin-4-one

C21H21N3O2S2 — CID 1190736

IUPAC(2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,3-thiazolidin-4-one
SMILESO=C1CS[C@@H](c2cn(-c3ccccc3)nc2-c2cccs2)N1C[C@H]1CCCO1
InChIInChI=1S/C21H21N3O2S2/c25-19-14-28-21(23(19)12-16-8-4-10-26-16)17-13-24(15-6-2-1-3-7-15)22-20(17)18-9-5-11-27-18/h1-3,5-7,9,11,13,16,21H,4,8,10,12,14H2/t16-,21+/m1/s1
InChIKeyQLBSZGTWBMKUBV-IERDGZPVSA-N
MW411.55 g/mol
LogP4.35
Rot. Bonds5

About (2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,3-thiazolidin-4-one

(2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,3-thiazolidin-4-one (PubChem CID 1190736) has the molecular formula C21H21N3O2S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is (2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,3-thiazolidin-4-one
PubChem CID1190736
Molecular FormulaC21H21N3O2S2
Molecular Weight411.55 g/mol
Exact Mass411.11
IUPAC Name(2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,3-thiazolidin-4-one
SMILESO=C1CS[C@@H](c2cn(-c3ccccc3)nc2-c2cccs2)N1C[C@H]1CCCO1
InChIInChI=1S/C21H21N3O2S2/c25-19-14-28-21(23(19)12-16-8-4-10-26-16)17-13-24(15-6-2-1-3-7-15)22-20(17)18-9-5-11-27-18/h1-3,5-7,9,11,13,16,21H,4,8,10,12,14H2/t16-,21+/m1/s1
InChIKeyQLBSZGTWBMKUBV-IERDGZPVSA-N
XLogP4.35
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-4-one
CID 15985531
(2R)-2-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazolidin-4-one
CID 1190743
(2R)-3-(furan-2-ylmethyl)-2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,3-thiazolidin-4-one
CID 1190735
2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one
CID 3297809
(2R)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3-diphenylpyrazol-4-yl)-1,3-thiazolidin-4-one
CID 1190761
(2R)-3-benzyl-2-(1,3-diphenylpyrazol-4-yl)-1,3-thiazolidin-4-one
CID 982381
2-(1,3-diphenylpyrazol-4-yl)-3-(2-hydroxyethyl)-1,3-thiazolidin-4-one
CID 2802850
(2S)-2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-[2-[(2S)-2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-4-oxo-1,3-thiazolidin-3-yl]ethyl]-1,3-thiazolidin-4-one
CID 99654858
(2R)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-[2-[(2S)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-oxo-1,3-thiazolidin-3-yl]ethyl]-1,3-thiazolidin-4-one
CID 99710533
(2R)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-[2-[(2R)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-oxo-1,3-thiazolidin-3-yl]ethyl]-1,3-thiazolidin-4-one
CID 99710540
(2R)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3-[2-[(2R)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-oxo-1,3-thiazolidin-3-yl]ethyl]-1,3-thiazolidin-4-one
CID 97354163
3-benzyl-2-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-1,3-thiazolidin-4-one
CID 3555205

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,3-thiazolidin-4-one?
The IUPAC name of (2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,3-thiazolidin-4-one (CID 1190736) is (2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,3-thiazolidin-4-one.
What is the SMILES notation for (2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,3-thiazolidin-4-one?
The canonical SMILES for (2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,3-thiazolidin-4-one is O=C1CS[C@@H](c2cn(-c3ccccc3)nc2-c2cccs2)N1C[C@H]1CCCO1.
What is the InChIKey of (2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,3-thiazolidin-4-one?
The InChIKey is QLBSZGTWBMKUBV-IERDGZPVSA-N. The full InChI is InChI=1S/C21H21N3O2S2/c25-19-14-28-21(23(19)12-16-8-4-10-26-16)17-13-24(15-6-2-1-3-7-15)22-20(17)18-9-5-11-27-18/h1-3,5-7,9,11,13,16,21H,4,8,10,12,14H2/t16-,21+/m1/s1.
What are the key properties of (2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,3-thiazolidin-4-one?
(2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,3-thiazolidin-4-one has a molecular weight of 411.55 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 1190736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).