2-(3,4-dimethoxyphenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-thiazolidin-4-one

C22H23N3O4S — CID 4577762

IUPAC2-(3,4-dimethoxyphenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-thiazolidin-4-one
SMILESCOc1ccc(C2SCC(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC
InChIInChI=1S/C22H23N3O4S/c1-14-20(21(27)25(23(14)2)16-8-6-5-7-9-16)24-19(26)13-30-22(24)15-10-11-17(28-3)18(12-15)29-4/h5-12,22H,13H2,1-4H3
InChIKeyBORMKZRJEXVTLD-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.28
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-thiazolidin-4-one

2-(3,4-dimethoxyphenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-thiazolidin-4-one (PubChem CID 4577762) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-thiazolidin-4-one
PubChem CID4577762
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name2-(3,4-dimethoxyphenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-thiazolidin-4-one
SMILESCOc1ccc(C2SCC(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC
InChIInChI=1S/C22H23N3O4S/c1-14-20(21(27)25(23(14)2)16-8-6-5-7-9-16)24-19(26)13-30-22(24)15-10-11-17(28-3)18(12-15)29-4/h5-12,22H,13H2,1-4H3
InChIKeyBORMKZRJEXVTLD-UHFFFAOYSA-N
XLogP3.28
TPSA65.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-thiazolidin-4-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-thiazolidin-4-one (CID 4577762) is 2-(3,4-dimethoxyphenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-thiazolidin-4-one is COc1ccc(C2SCC(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-thiazolidin-4-one?
The InChIKey is BORMKZRJEXVTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-14-20(21(27)25(23(14)2)16-8-6-5-7-9-16)24-19(26)13-30-22(24)15-10-11-17(28-3)18(12-15)29-4/h5-12,22H,13H2,1-4H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-thiazolidin-4-one?
2-(3,4-dimethoxyphenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-thiazolidin-4-one has a molecular weight of 425.51 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 4577762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).