(5Z)-2-(4-chlorophenyl)imino-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-1,3-thiazolidin-4-one

C24H23ClN2O3S — CID 126085819

About (5Z)-2-(4-chlorophenyl)imino-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-1,3-thiazolidin-4-one

(5Z)-2-(4-chlorophenyl)imino-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-1,3-thiazolidin-4-one (PubChem CID 126085819) has the molecular formula C24H23ClN2O3S and a molecular weight of 454.98 g/mol. Its IUPAC name is (5Z)-2-(4-chlorophenyl)imino-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-chlorophenyl)imino-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-1,3-thiazolidin-4-one
• PubChem CID: 126085819
• Molecular Formula: C24H23ClN2O3S
• Molecular Weight: 454.98 g/mol
• Exact Mass: 454.11
• IUPAC Name: (5Z)-2-(4-chlorophenyl)imino-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-1,3-thiazolidin-4-one
• SMILES: C#CCOc1ccc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CCC)C2=O)cc1OCC
• InChI: InChI=1S/C24H23ClN2O3S/c1-4-13-27-23(28)22(31-24(27)26-19-10-8-18(25)9-11-19)16-17-7-12-20(30-14-5-2)21(15-17)29-6-3/h2,7-12,15-16H,4,6,13-14H2,1,3H3/b22-16-,26-24+
• InChIKey: GAPOYCDLCRXTQM-SGXAETBLSA-N
• XLogP: 5.76
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.98
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-chlorophenyl)imino-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(4-chlorophenyl)imino-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-1,3-thiazolidin-4-one (CID 126085819) is (5Z)-2-(4-chlorophenyl)imino-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-(4-chlorophenyl)imino-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-(4-chlorophenyl)imino-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-1,3-thiazolidin-4-one is C#CCOc1ccc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CCC)C2=O)cc1OCC.

What is the InChIKey of (5Z)-2-(4-chlorophenyl)imino-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-1,3-thiazolidin-4-one?

The InChIKey is GAPOYCDLCRXTQM-SGXAETBLSA-N. The full InChI is InChI=1S/C24H23ClN2O3S/c1-4-13-27-23(28)22(31-24(27)26-19-10-8-18(25)9-11-19)16-17-7-12-20(30-14-5-2)21(15-17)29-6-3/h2,7-12,15-16H,4,6,13-14H2,1,3H3/b22-16-,26-24+.

What are the key properties of (5Z)-2-(4-chlorophenyl)imino-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-1,3-thiazolidin-4-one?

(5Z)-2-(4-chlorophenyl)imino-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-1,3-thiazolidin-4-one has a molecular weight of 454.98 g/mol, XLogP of 5.76, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-chlorophenyl)imino-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 126085819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).