(5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione

C21H20ClNO3S — CID 126131817

About (5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione

(5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126131817) has the molecular formula C21H20ClNO3S and a molecular weight of 401.92 g/mol. Its IUPAC name is (5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126131817
• Molecular Formula: C21H20ClNO3S
• Molecular Weight: 401.92 g/mol
• Exact Mass: 401.09
• IUPAC Name: (5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1ccc(Cl)cc1/C=C1\SC(=O)N(CCCc2ccccc2)C1=O
• InChI: InChI=1S/C21H20ClNO3S/c1-2-26-18-11-10-17(22)13-16(18)14-19-20(24)23(21(25)27-19)12-6-9-15-7-4-3-5-8-15/h3-5,7-8,10-11,13-14H,2,6,9,12H2,1H3/b19-14-
• InChIKey: MVDJUHRIMMUJSR-RGEXLXHISA-N
• XLogP: 5.41
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.92
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione (CID 126131817) is (5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione is CCOc1ccc(Cl)cc1/C=C1\SC(=O)N(CCCc2ccccc2)C1=O.

What is the InChIKey of (5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is MVDJUHRIMMUJSR-RGEXLXHISA-N. The full InChI is InChI=1S/C21H20ClNO3S/c1-2-26-18-11-10-17(22)13-16(18)14-19-20(24)23(21(25)27-19)12-6-9-15-7-4-3-5-8-15/h3-5,7-8,10-11,13-14H,2,6,9,12H2,1H3/b19-14-.

What are the key properties of (5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?

(5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 401.92 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126131817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).