(5S)-5-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-3-(4-methoxyphenyl)-5-phenyl-1,3-thiazolidine-2,4-dione

C24H19ClN2O5S — CID 132584121

About (5S)-5-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-3-(4-methoxyphenyl)-5-phenyl-1,3-thiazolidine-2,4-dione

(5S)-5-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-3-(4-methoxyphenyl)-5-phenyl-1,3-thiazolidine-2,4-dione (PubChem CID 132584121) has the molecular formula C24H19ClN2O5S and a molecular weight of 482.95 g/mol. Its IUPAC name is (5S)-5-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-3-(4-methoxyphenyl)-5-phenyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-5-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-3-(4-methoxyphenyl)-5-phenyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 132584121
• Molecular Formula: C24H19ClN2O5S
• Molecular Weight: 482.95 g/mol
• Exact Mass: 482.07
• IUPAC Name: (5S)-5-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-3-(4-methoxyphenyl)-5-phenyl-1,3-thiazolidine-2,4-dione
• SMILES: COc1ccc(N2C(=O)S[C@](c3ccccc3)([C@H](C[N+](=O)[O-])c3ccc(Cl)cc3)C2=O)cc1
• InChI: InChI=1S/C24H19ClN2O5S/c1-32-20-13-11-19(12-14-20)27-22(28)24(33-23(27)29,17-5-3-2-4-6-17)21(15-26(30)31)16-7-9-18(25)10-8-16/h2-14,21H,15H2,1H3/t21-,24-/m1/s1
• InChIKey: LOWIGJBQUYGHSP-ZJSXRUAMSA-N
• XLogP: 5.50
• TPSA: 89.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.95
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-3-(4-methoxyphenyl)-5-phenyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5S)-5-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-3-(4-methoxyphenyl)-5-phenyl-1,3-thiazolidine-2,4-dione (CID 132584121) is (5S)-5-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-3-(4-methoxyphenyl)-5-phenyl-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5S)-5-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-3-(4-methoxyphenyl)-5-phenyl-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5S)-5-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-3-(4-methoxyphenyl)-5-phenyl-1,3-thiazolidine-2,4-dione is COc1ccc(N2C(=O)S[C@](c3ccccc3)([C@H](C[N+](=O)[O-])c3ccc(Cl)cc3)C2=O)cc1.

What is the InChIKey of (5S)-5-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-3-(4-methoxyphenyl)-5-phenyl-1,3-thiazolidine-2,4-dione?

The InChIKey is LOWIGJBQUYGHSP-ZJSXRUAMSA-N. The full InChI is InChI=1S/C24H19ClN2O5S/c1-32-20-13-11-19(12-14-20)27-22(28)24(33-23(27)29,17-5-3-2-4-6-17)21(15-26(30)31)16-7-9-18(25)10-8-16/h2-14,21H,15H2,1H3/t21-,24-/m1/s1.

What are the key properties of (5S)-5-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-3-(4-methoxyphenyl)-5-phenyl-1,3-thiazolidine-2,4-dione?

(5S)-5-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-3-(4-methoxyphenyl)-5-phenyl-1,3-thiazolidine-2,4-dione has a molecular weight of 482.95 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-3-(4-methoxyphenyl)-5-phenyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 132584121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).