(5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C24H16ClN3O7S — CID 126280916

About (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126280916) has the molecular formula C24H16ClN3O7S and a molecular weight of 525.93 g/mol. Its IUPAC name is (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126280916
• Molecular Formula: C24H16ClN3O7S
• Molecular Weight: 525.93 g/mol
• Exact Mass: 525.04
• IUPAC Name: (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc(/C=C2/SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1
• InChI: InChI=1S/C24H16ClN3O7S/c1-34-20-10-14(2-8-19(20)35-22-9-7-17(12-26-22)28(32)33)11-21-23(30)27(24(31)36-21)13-18(29)15-3-5-16(25)6-4-15/h2-12H,13H2,1H3/b21-11+
• InChIKey: XKERBBJDDQLRSZ-SRZZPIQSSA-N
• XLogP: 5.36
• TPSA: 128.94 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.93
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126280916) is (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2/SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1.

What is the InChIKey of (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is XKERBBJDDQLRSZ-SRZZPIQSSA-N. The full InChI is InChI=1S/C24H16ClN3O7S/c1-34-20-10-14(2-8-19(20)35-22-9-7-17(12-26-22)28(32)33)11-21-23(30)27(24(31)36-21)13-18(29)15-3-5-16(25)6-4-15/h2-12H,13H2,1H3/b21-11+.

What are the key properties of (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 525.93 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126280916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).