3-benzyl-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one

C26H23N3O2S — CID 4181544

IUPAC3-benzyl-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C2SCC(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C26H23N3O2S/c1-31-22-14-12-20(13-15-22)25-23(17-29(27-25)21-10-6-3-7-11-21)26-28(24(30)18-32-26)16-19-8-4-2-5-9-19/h2-15,17,26H,16,18H2,1H3
InChIKeyWOGKTAFLEOLOOD-UHFFFAOYSA-N
MW441.56 g/mol
LogP5.32
Rot. Bonds6

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

3-benzyl-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one (PubChem CID 4181544) has the molecular formula C26H23N3O2S and a molecular weight of 441.56 g/mol. Its IUPAC name is 3-benzyl-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-benzyl-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one
PubChem CID4181544
Molecular FormulaC26H23N3O2S
Molecular Weight441.56 g/mol
Exact Mass441.15
IUPAC Name3-benzyl-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C2SCC(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C26H23N3O2S/c1-31-22-14-12-20(13-15-22)25-23(17-29(27-25)21-10-6-3-7-11-21)26-28(24(30)18-32-26)16-19-8-4-2-5-9-19/h2-15,17,26H,16,18H2,1H3
InChIKeyWOGKTAFLEOLOOD-UHFFFAOYSA-N
XLogP5.32
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.56
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one?
The IUPAC name of 3-benzyl-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one (CID 4181544) is 3-benzyl-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-benzyl-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one?
The canonical SMILES for 3-benzyl-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one is COc1ccc(-c2nn(-c3ccccc3)cc2C2SCC(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of 3-benzyl-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one?
The InChIKey is WOGKTAFLEOLOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O2S/c1-31-22-14-12-20(13-15-22)25-23(17-29(27-25)21-10-6-3-7-11-21)26-28(24(30)18-32-26)16-19-8-4-2-5-9-19/h2-15,17,26H,16,18H2,1H3.
What are the key properties of 3-benzyl-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one?
3-benzyl-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one has a molecular weight of 441.56 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 4181544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).