(2S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one

C29H29N3O4S — CID 42523972

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

(2S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one (PubChem CID 42523972) has the molecular formula C29H29N3O4S and a molecular weight of 515.64 g/mol. Its IUPAC name is (2S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one
• PubChem CID: 42523972
• Molecular Formula: C29H29N3O4S
• Molecular Weight: 515.64 g/mol
• Exact Mass: 515.19
• IUPAC Name: (2S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one
• SMILES: COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2SCC(=O)N2CCc2ccc(OC)c(OC)c2)cc1
• InChI: InChI=1S/C29H29N3O4S/c1-34-23-12-10-21(11-13-23)28-24(18-32(30-28)22-7-5-4-6-8-22)29-31(27(33)19-37-29)16-15-20-9-14-25(35-2)26(17-20)36-3/h4-14,17-18,29H,15-16,19H2,1-3H3/t29-/m0/s1
• InChIKey: CMJLZPLNSNYXCZ-LJAQVGFWSA-N
• XLogP: 5.38
• TPSA: 65.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.64
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one?

The IUPAC name of (2S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one (CID 42523972) is (2S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one.

What is the SMILES notation for (2S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one?

The canonical SMILES for (2S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one is COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2SCC(=O)N2CCc2ccc(OC)c(OC)c2)cc1.

What is the InChIKey of (2S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one?

The InChIKey is CMJLZPLNSNYXCZ-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H29N3O4S/c1-34-23-12-10-21(11-13-23)28-24(18-32(30-28)22-7-5-4-6-8-22)29-31(27(33)19-37-29)16-15-20-9-14-25(35-2)26(17-20)36-3/h4-14,17-18,29H,15-16,19H2,1-3H3/t29-/m0/s1.

What are the key properties of (2S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one?

(2S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one has a molecular weight of 515.64 g/mol, XLogP of 5.38, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 42523972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).