(5Z)-2-amino-5-[[3-chloro-5-ethoxy-4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-1,3-thiazol-4-one

C23H25ClN2O4S — CID 30851675

About (5Z)-2-amino-5-[[3-chloro-5-ethoxy-4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-1,3-thiazol-4-one

(5Z)-2-amino-5-[[3-chloro-5-ethoxy-4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-1,3-thiazol-4-one (PubChem CID 30851675) has the molecular formula C23H25ClN2O4S and a molecular weight of 460.98 g/mol. Its IUPAC name is (5Z)-2-amino-5-[[3-chloro-5-ethoxy-4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-2-amino-5-[[3-chloro-5-ethoxy-4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-1,3-thiazol-4-one
• PubChem CID: 30851675
• Molecular Formula: C23H25ClN2O4S
• Molecular Weight: 460.98 g/mol
• Exact Mass: 460.12
• IUPAC Name: (5Z)-2-amino-5-[[3-chloro-5-ethoxy-4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-1,3-thiazol-4-one
• SMILES: CCOc1cc(/C=C2\SC(N)=NC2=O)cc(Cl)c1OCCCOc1ccc(CC)cc1
• InChI: InChI=1S/C23H25ClN2O4S/c1-3-15-6-8-17(9-7-15)29-10-5-11-30-21-18(24)12-16(13-19(21)28-4-2)14-20-22(27)26-23(25)31-20/h6-9,12-14H,3-5,10-11H2,1-2H3,(H2,25,26,27)/b20-14-
• InChIKey: GEUBNQGWKOJAKO-ZHZULCJRSA-N
• XLogP: 5.08
• TPSA: 83.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.98
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-amino-5-[[3-chloro-5-ethoxy-4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-1,3-thiazol-4-one?

The IUPAC name of (5Z)-2-amino-5-[[3-chloro-5-ethoxy-4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-1,3-thiazol-4-one (CID 30851675) is (5Z)-2-amino-5-[[3-chloro-5-ethoxy-4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-1,3-thiazol-4-one.

What is the SMILES notation for (5Z)-2-amino-5-[[3-chloro-5-ethoxy-4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-1,3-thiazol-4-one?

The canonical SMILES for (5Z)-2-amino-5-[[3-chloro-5-ethoxy-4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-1,3-thiazol-4-one is CCOc1cc(/C=C2\SC(N)=NC2=O)cc(Cl)c1OCCCOc1ccc(CC)cc1.

What is the InChIKey of (5Z)-2-amino-5-[[3-chloro-5-ethoxy-4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-1,3-thiazol-4-one?

The InChIKey is GEUBNQGWKOJAKO-ZHZULCJRSA-N. The full InChI is InChI=1S/C23H25ClN2O4S/c1-3-15-6-8-17(9-7-15)29-10-5-11-30-21-18(24)12-16(13-19(21)28-4-2)14-20-22(27)26-23(25)31-20/h6-9,12-14H,3-5,10-11H2,1-2H3,(H2,25,26,27)/b20-14-.

What are the key properties of (5Z)-2-amino-5-[[3-chloro-5-ethoxy-4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-1,3-thiazol-4-one?

(5Z)-2-amino-5-[[3-chloro-5-ethoxy-4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-1,3-thiazol-4-one has a molecular weight of 460.98 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-amino-5-[[3-chloro-5-ethoxy-4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 30851675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).