(5E)-2-amino-5-[[5-chloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one

C19H17ClN2O3S — CID 2277643

About (5E)-2-amino-5-[[5-chloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one

(5E)-2-amino-5-[[5-chloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one (PubChem CID 2277643) has the molecular formula C19H17ClN2O3S and a molecular weight of 388.88 g/mol. Its IUPAC name is (5E)-2-amino-5-[[5-chloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5E)-2-amino-5-[[5-chloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
• PubChem CID: 2277643
• Molecular Formula: C19H17ClN2O3S
• Molecular Weight: 388.88 g/mol
• Exact Mass: 388.06
• IUPAC Name: (5E)-2-amino-5-[[5-chloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
• SMILES: Cc1ccc(OCCOc2ccc(Cl)cc2/C=C2/SC(N)=NC2=O)cc1
• InChI: InChI=1S/C19H17ClN2O3S/c1-12-2-5-15(6-3-12)24-8-9-25-16-7-4-14(20)10-13(16)11-17-18(23)22-19(21)26-17/h2-7,10-11H,8-9H2,1H3,(H2,21,22,23)/b17-11+
• InChIKey: DRJBUYKKURMUPW-GZTJUZNOSA-N
• XLogP: 4.04
• TPSA: 73.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.88
LogP ≤ 5	4.04
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 (5E)-2-amino-5-[[5-chloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one?

The IUPAC name of (5E)-2-amino-5-[[5-chloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one (CID 2277643) is (5E)-2-amino-5-[[5-chloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one.

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

The canonical SMILES for (5E)-2-amino-5-[[5-chloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one is Cc1ccc(OCCOc2ccc(Cl)cc2/C=C2/SC(N)=NC2=O)cc1.

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

The InChIKey is DRJBUYKKURMUPW-GZTJUZNOSA-N. The full InChI is InChI=1S/C19H17ClN2O3S/c1-12-2-5-15(6-3-12)24-8-9-25-16-7-4-14(20)10-13(16)11-17-18(23)22-19(21)26-17/h2-7,10-11H,8-9H2,1H3,(H2,21,22,23)/b17-11+.

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

(5E)-2-amino-5-[[5-chloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one has a molecular weight of 388.88 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-amino-5-[[5-chloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 2277643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).