(5Z)-2-amino-5-[[3,5-dichloro-2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one

C20H18Cl2N2O3S — CID 2277918

About (5Z)-2-amino-5-[[3,5-dichloro-2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one

(5Z)-2-amino-5-[[3,5-dichloro-2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one (PubChem CID 2277918) has the molecular formula C20H18Cl2N2O3S and a molecular weight of 437.35 g/mol. Its IUPAC name is (5Z)-2-amino-5-[[3,5-dichloro-2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-2-amino-5-[[3,5-dichloro-2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
• PubChem CID: 2277918
• Molecular Formula: C20H18Cl2N2O3S
• Molecular Weight: 437.35 g/mol
• Exact Mass: 436.04
• IUPAC Name: (5Z)-2-amino-5-[[3,5-dichloro-2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
• SMILES: Cc1cc(C)cc(OCCOc2c(Cl)cc(Cl)cc2/C=C2\SC(N)=NC2=O)c1
• InChI: InChI=1S/C20H18Cl2N2O3S/c1-11-5-12(2)7-15(6-11)26-3-4-27-18-13(8-14(21)10-16(18)22)9-17-19(25)24-20(23)28-17/h5-10H,3-4H2,1-2H3,(H2,23,24,25)/b17-9-
• InChIKey: OJDGKHOAYVRRKV-MFOYZWKCSA-N
• XLogP: 5.00
• TPSA: 73.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.35
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[[3,5-dichloro-2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one?

The IUPAC name of (5Z)-2-amino-5-[[3,5-dichloro-2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one (CID 2277918) is (5Z)-2-amino-5-[[3,5-dichloro-2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one.

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

The canonical SMILES for (5Z)-2-amino-5-[[3,5-dichloro-2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one is Cc1cc(C)cc(OCCOc2c(Cl)cc(Cl)cc2/C=C2\SC(N)=NC2=O)c1.

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

The InChIKey is OJDGKHOAYVRRKV-MFOYZWKCSA-N. The full InChI is InChI=1S/C20H18Cl2N2O3S/c1-11-5-12(2)7-15(6-11)26-3-4-27-18-13(8-14(21)10-16(18)22)9-17-19(25)24-20(23)28-17/h5-10H,3-4H2,1-2H3,(H2,23,24,25)/b17-9-.

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

(5Z)-2-amino-5-[[3,5-dichloro-2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one has a molecular weight of 437.35 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-amino-5-[[3,5-dichloro-2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 2277918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).