(4Z)-4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one

C22H20ClNO3S2 — CID 2298444

About (4Z)-4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one

(4Z)-4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one (PubChem CID 2298444) has the molecular formula C22H20ClNO3S2 and a molecular weight of 445.99 g/mol. Its IUPAC name is (4Z)-4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
• PubChem CID: 2298444
• Molecular Formula: C22H20ClNO3S2
• Molecular Weight: 445.99 g/mol
• Exact Mass: 445.06
• IUPAC Name: (4Z)-4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
• SMILES: C=CCSC1=N/C(=C\c2cc(Cl)c(OCc3ccccc3)c(OCC)c2)C(=O)S1
• InChI: InChI=1S/C22H20ClNO3S2/c1-3-10-28-22-24-18(21(25)29-22)12-16-11-17(23)20(19(13-16)26-4-2)27-14-15-8-6-5-7-9-15/h3,5-9,11-13H,1,4,10,14H2,2H3/b18-12-
• InChIKey: WGLPHRSAFXBFEY-PDGQHHTCSA-N
• XLogP: 6.21
• TPSA: 47.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.99
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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)-4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one?

The IUPAC name of (4Z)-4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one (CID 2298444) is (4Z)-4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one.

What is the SMILES notation for (4Z)-4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one?

The canonical SMILES for (4Z)-4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one is C=CCSC1=N/C(=C\c2cc(Cl)c(OCc3ccccc3)c(OCC)c2)C(=O)S1.

What is the InChIKey of (4Z)-4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one?

The InChIKey is WGLPHRSAFXBFEY-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H20ClNO3S2/c1-3-10-28-22-24-18(21(25)29-22)12-16-11-17(23)20(19(13-16)26-4-2)27-14-15-8-6-5-7-9-15/h3,5-9,11-13H,1,4,10,14H2,2H3/b18-12-.

What are the key properties of (4Z)-4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one?

(4Z)-4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one has a molecular weight of 445.99 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one is sourced from PubChem (CID 2298444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).