(4Z)-2-(2-chloro-5-iodophenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-thiazol-5-one

C18H13ClINO2S — CID 22303400

About (4Z)-2-(2-chloro-5-iodophenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-thiazol-5-one

(4Z)-2-(2-chloro-5-iodophenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-thiazol-5-one (PubChem CID 22303400) has the molecular formula C18H13ClINO2S and a molecular weight of 469.73 g/mol. Its IUPAC name is (4Z)-2-(2-chloro-5-iodophenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-thiazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(2-chloro-5-iodophenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-thiazol-5-one
• PubChem CID: 22303400
• Molecular Formula: C18H13ClINO2S
• Molecular Weight: 469.73 g/mol
• Exact Mass: 468.94
• IUPAC Name: (4Z)-2-(2-chloro-5-iodophenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-thiazol-5-one
• SMILES: CCOc1ccc(/C=C2\N=C(c3cc(I)ccc3Cl)SC2=O)cc1
• InChI: InChI=1S/C18H13ClINO2S/c1-2-23-13-6-3-11(4-7-13)9-16-18(22)24-17(21-16)14-10-12(20)5-8-15(14)19/h3-10H,2H2,1H3/b16-9-
• InChIKey: QRDQPPBRPJREAV-SXGWCWSVSA-N
• XLogP: 5.40
• TPSA: 38.66 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.73
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_G(10)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(2-chloro-5-iodophenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-thiazol-5-one?

The IUPAC name of (4Z)-2-(2-chloro-5-iodophenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-thiazol-5-one (CID 22303400) is (4Z)-2-(2-chloro-5-iodophenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-thiazol-5-one.

What is the SMILES notation for (4Z)-2-(2-chloro-5-iodophenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-thiazol-5-one?

The canonical SMILES for (4Z)-2-(2-chloro-5-iodophenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-thiazol-5-one is CCOc1ccc(/C=C2\N=C(c3cc(I)ccc3Cl)SC2=O)cc1.

What is the InChIKey of (4Z)-2-(2-chloro-5-iodophenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-thiazol-5-one?

The InChIKey is QRDQPPBRPJREAV-SXGWCWSVSA-N. The full InChI is InChI=1S/C18H13ClINO2S/c1-2-23-13-6-3-11(4-7-13)9-16-18(22)24-17(21-16)14-10-12(20)5-8-15(14)19/h3-10H,2H2,1H3/b16-9-.

What are the key properties of (4Z)-2-(2-chloro-5-iodophenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-thiazol-5-one?

(4Z)-2-(2-chloro-5-iodophenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-thiazol-5-one has a molecular weight of 469.73 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(2-chloro-5-iodophenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-thiazol-5-one is sourced from PubChem (CID 22303400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).