5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione

C20H12Cl2N2O5S — CID 2914940

About 5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione

5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 2914940) has the molecular formula C20H12Cl2N2O5S and a molecular weight of 463.30 g/mol. Its IUPAC name is 5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 2914940
• Molecular Formula: C20H12Cl2N2O5S
• Molecular Weight: 463.30 g/mol
• Exact Mass: 461.98
• IUPAC Name: 5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: C#CCOc1c(Cl)cc(C=C2SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1Cl
• InChI: InChI=1S/C20H12Cl2N2O5S/c1-2-6-29-18-15(21)8-13(9-16(18)22)10-17-19(25)23(20(26)30-17)11-12-4-3-5-14(7-12)24(27)28/h1,3-5,7-10H,6,11H2
• InChIKey: HJYRUSKSBHCLCP-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 89.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.30
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'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 5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 2914940) is 5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is C#CCOc1c(Cl)cc(C=C2SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1Cl.

What is the InChIKey of 5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is HJYRUSKSBHCLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2N2O5S/c1-2-6-29-18-15(21)8-13(9-16(18)22)10-17-19(25)23(20(26)30-17)11-12-4-3-5-14(7-12)24(27)28/h1,3-5,7-10H,6,11H2.

What are the key properties of 5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?

5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 463.30 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2914940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).