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

C24H18ClN3O3S — CID 66488133

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

3-[2-[3-(4-chlorophenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 66488133) has the molecular formula C24H18ClN3O3S and a molecular weight of 463.95 g/mol. Its IUPAC name is 3-[2-[3-(4-chlorophenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[2-[3-(4-chlorophenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 66488133
• Molecular Formula: C24H18ClN3O3S
• Molecular Weight: 463.95 g/mol
• Exact Mass: 463.08
• IUPAC Name: 3-[2-[3-(4-chlorophenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1CSC(=O)N1CC(=O)N1N=C(c2cccc3ccccc23)CC1c1ccc(Cl)cc1
• InChI: InChI=1S/C24H18ClN3O3S/c25-17-10-8-16(9-11-17)21-12-20(19-7-3-5-15-4-1-2-6-18(15)19)26-28(21)22(29)13-27-23(30)14-32-24(27)31/h1-11,21H,12-14H2
• InChIKey: XFOFBPGXNXTWNW-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 70.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.95
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[2-[3-(4-chlorophenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 66488133) is 3-[2-[3-(4-chlorophenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for 3-[2-[3-(4-chlorophenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione is O=C1CSC(=O)N1CC(=O)N1N=C(c2cccc3ccccc23)CC1c1ccc(Cl)cc1.

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

The InChIKey is XFOFBPGXNXTWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O3S/c25-17-10-8-16(9-11-17)21-12-20(19-7-3-5-15-4-1-2-6-18(15)19)26-28(21)22(29)13-27-23(30)14-32-24(27)31/h1-11,21H,12-14H2.

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

3-[2-[3-(4-chlorophenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 463.95 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-(4-chlorophenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 66488133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).