(2S)-3-benzyl-2-[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one

C29H29N3O2S — CID 2360922

IUPAC(2S)-3-benzyl-2-[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one
SMILESCC(C)COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2SCC(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C29H29N3O2S/c1-21(2)19-34-25-15-13-23(14-16-25)28-26(18-32(30-28)24-11-7-4-8-12-24)29-31(27(33)20-35-29)17-22-9-5-3-6-10-22/h3-16,18,21,29H,17,19-20H2,1-2H3/t29-/m0/s1
InChIKeyOAUPYVUBKNAUFZ-LJAQVGFWSA-N
MW483.64 g/mol
LogP6.35
Rot. Bonds8

About (2S)-3-benzyl-2-[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one

(2S)-3-benzyl-2-[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one (PubChem CID 2360922) has the molecular formula C29H29N3O2S and a molecular weight of 483.64 g/mol. Its IUPAC name is (2S)-3-benzyl-2-[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2S)-3-benzyl-2-[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one
PubChem CID2360922
Molecular FormulaC29H29N3O2S
Molecular Weight483.64 g/mol
Exact Mass483.20
IUPAC Name(2S)-3-benzyl-2-[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one
SMILESCC(C)COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2SCC(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C29H29N3O2S/c1-21(2)19-34-25-15-13-23(14-16-25)28-26(18-32(30-28)24-11-7-4-8-12-24)29-31(27(33)20-35-29)17-22-9-5-3-6-10-22/h3-16,18,21,29H,17,19-20H2,1-2H3/t29-/m0/s1
InChIKeyOAUPYVUBKNAUFZ-LJAQVGFWSA-N
XLogP6.35
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.64
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-benzyl-2-(1,3-diphenylpyrazol-4-yl)-1,3-thiazolidin-4-one
CID 982381
3-[(4-chlorophenyl)methyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one
CID 5209788
(2S)-3-[(4-fluorophenyl)methyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one
CID 2110827
(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
(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
2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one
CID 45123641
(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
(2S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one
CID 42523972
2-(1,3-diphenylpyrazol-4-yl)-3-(2-hydroxyethyl)-1,3-thiazolidin-4-one
CID 2802850
2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one
CID 3297809

Frequently Asked Questions

What is the IUPAC name of (2S)-3-benzyl-2-[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one?
The IUPAC name of (2S)-3-benzyl-2-[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one (CID 2360922) is (2S)-3-benzyl-2-[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2S)-3-benzyl-2-[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one?
The canonical SMILES for (2S)-3-benzyl-2-[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one is CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2SCC(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of (2S)-3-benzyl-2-[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one?
The InChIKey is OAUPYVUBKNAUFZ-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H29N3O2S/c1-21(2)19-34-25-15-13-23(14-16-25)28-26(18-32(30-28)24-11-7-4-8-12-24)29-31(27(33)20-35-29)17-22-9-5-3-6-10-22/h3-16,18,21,29H,17,19-20H2,1-2H3/t29-/m0/s1.
What are the key properties of (2S)-3-benzyl-2-[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one?
(2S)-3-benzyl-2-[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one has a molecular weight of 483.64 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-benzyl-2-[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 2360922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).