3-[2-(5-naphthalen-1-yl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

C22H17N3O3S2 — CID 66488828

About 3-[2-(5-naphthalen-1-yl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

3-[2-(5-naphthalen-1-yl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 66488828) has the molecular formula C22H17N3O3S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 3-[2-(5-naphthalen-1-yl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[2-(5-naphthalen-1-yl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 66488828
• Molecular Formula: C22H17N3O3S2
• Molecular Weight: 435.53 g/mol
• Exact Mass: 435.07
• IUPAC Name: 3-[2-(5-naphthalen-1-yl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1CSC(=O)N1CC(=O)N1N=C(c2cccc3ccccc23)CC1c1cccs1
• InChI: InChI=1S/C22H17N3O3S2/c26-20(12-24-21(27)13-30-22(24)28)25-18(19-9-4-10-29-19)11-17(23-25)16-8-3-6-14-5-1-2-7-15(14)16/h1-10,18H,11-13H2
• InChIKey: LTMYLCOIQLZRSQ-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 70.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.53
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-naphthalen-1-yl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 3-[2-(5-naphthalen-1-yl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 66488828) is 3-[2-(5-naphthalen-1-yl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 3-[2-(5-naphthalen-1-yl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 3-[2-(5-naphthalen-1-yl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is O=C1CSC(=O)N1CC(=O)N1N=C(c2cccc3ccccc23)CC1c1cccs1.

What is the InChIKey of 3-[2-(5-naphthalen-1-yl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is LTMYLCOIQLZRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3S2/c26-20(12-24-21(27)13-30-22(24)28)25-18(19-9-4-10-29-19)11-17(23-25)16-8-3-6-14-5-1-2-7-15(14)16/h1-10,18H,11-13H2.

What are the key properties of 3-[2-(5-naphthalen-1-yl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

3-[2-(5-naphthalen-1-yl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 435.53 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(5-naphthalen-1-yl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 66488828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).