(5Z)-3-[(4-methylphenyl)methyl]-5-[(5-naphthalen-2-yloxythiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione

C26H19NO3S2 — CID 177372401

About (5Z)-3-[(4-methylphenyl)methyl]-5-[(5-naphthalen-2-yloxythiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[(4-methylphenyl)methyl]-5-[(5-naphthalen-2-yloxythiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 177372401) has the molecular formula C26H19NO3S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is (5Z)-3-[(4-methylphenyl)methyl]-5-[(5-naphthalen-2-yloxythiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[(4-methylphenyl)methyl]-5-[(5-naphthalen-2-yloxythiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 177372401
• Molecular Formula: C26H19NO3S2
• Molecular Weight: 457.58 g/mol
• Exact Mass: 457.08
• IUPAC Name: (5Z)-3-[(4-methylphenyl)methyl]-5-[(5-naphthalen-2-yloxythiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1ccc(CN2C(=O)S/C(=C\c3ccc(Oc4ccc5ccccc5c4)s3)C2=O)cc1
• InChI: InChI=1S/C26H19NO3S2/c1-17-6-8-18(9-7-17)16-27-25(28)23(32-26(27)29)15-22-12-13-24(31-22)30-21-11-10-19-4-2-3-5-20(19)14-21/h2-15H,16H2,1H3/b23-15-
• InChIKey: HCKMTHLYPNHWOD-HAHDFKILSA-N
• XLogP: 7.24
• TPSA: 46.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.58
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[(4-methylphenyl)methyl]-5-[(5-naphthalen-2-yloxythiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[(4-methylphenyl)methyl]-5-[(5-naphthalen-2-yloxythiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 177372401) is (5Z)-3-[(4-methylphenyl)methyl]-5-[(5-naphthalen-2-yloxythiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-3-[(4-methylphenyl)methyl]-5-[(5-naphthalen-2-yloxythiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-3-[(4-methylphenyl)methyl]-5-[(5-naphthalen-2-yloxythiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione is Cc1ccc(CN2C(=O)S/C(=C\c3ccc(Oc4ccc5ccccc5c4)s3)C2=O)cc1.

What is the InChIKey of (5Z)-3-[(4-methylphenyl)methyl]-5-[(5-naphthalen-2-yloxythiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is HCKMTHLYPNHWOD-HAHDFKILSA-N. The full InChI is InChI=1S/C26H19NO3S2/c1-17-6-8-18(9-7-17)16-27-25(28)23(32-26(27)29)15-22-12-13-24(31-22)30-21-11-10-19-4-2-3-5-20(19)14-21/h2-15H,16H2,1H3/b23-15-.

What are the key properties of (5Z)-3-[(4-methylphenyl)methyl]-5-[(5-naphthalen-2-yloxythiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-3-[(4-methylphenyl)methyl]-5-[(5-naphthalen-2-yloxythiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 457.58 g/mol, XLogP of 7.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(4-methylphenyl)methyl]-5-[(5-naphthalen-2-yloxythiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 177372401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).