(5E)-5-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione

C24H15Cl2NO3S — CID 126056353

About (5E)-5-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione

(5E)-5-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione (PubChem CID 126056353) has the molecular formula C24H15Cl2NO3S and a molecular weight of 468.36 g/mol. Its IUPAC name is (5E)-5-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 126056353
• Molecular Formula: C24H15Cl2NO3S
• Molecular Weight: 468.36 g/mol
• Exact Mass: 467.01
• IUPAC Name: (5E)-5-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
• SMILES: C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(Cl)c2)C1=O
• InChI: InChI=1S/C24H15Cl2NO3S/c1-2-10-27-23(28)21(31-24(27)29)13-15-11-19(25)22(20(26)12-15)30-14-17-8-5-7-16-6-3-4-9-18(16)17/h1,3-9,11-13H,10,14H2/b21-13+
• InChIKey: RNCOVKVGHGUWAN-FYJGNVAPSA-N
• XLogP: 6.40
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.36
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione (CID 126056353) is (5E)-5-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione is C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(Cl)c2)C1=O.

What is the InChIKey of (5E)-5-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?

The InChIKey is RNCOVKVGHGUWAN-FYJGNVAPSA-N. The full InChI is InChI=1S/C24H15Cl2NO3S/c1-2-10-27-23(28)21(31-24(27)29)13-15-11-19(25)22(20(26)12-15)30-14-17-8-5-7-16-6-3-4-9-18(16)17/h1,3-9,11-13H,10,14H2/b21-13+.

What are the key properties of (5E)-5-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?

(5E)-5-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione has a molecular weight of 468.36 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126056353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).