N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide

C21H18F3IN4O3S — CID 137062410

About N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide

N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide (PubChem CID 137062410) has the molecular formula C21H18F3IN4O3S and a molecular weight of 590.37 g/mol. Its IUPAC name is N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide
• PubChem CID: 137062410
• Molecular Formula: C21H18F3IN4O3S
• Molecular Weight: 590.37 g/mol
• Exact Mass: 590.01
• IUPAC Name: N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide
• SMILES: CCOc1cc(/C=N\NC(=O)Cc2csc(Nc3cccc(C(F)(F)F)c3)n2)cc(I)c1O
• InChI: InChI=1S/C21H18F3IN4O3S/c1-2-32-17-7-12(6-16(25)19(17)31)10-26-29-18(30)9-15-11-33-20(28-15)27-14-5-3-4-13(8-14)21(22,23)24/h3-8,10-11,31H,2,9H2,1H3,(H,27,28)(H,29,30)/b26-10-
• InChIKey: GGAYYZYILULYEB-KALUYTGESA-N
• XLogP: 5.31
• TPSA: 95.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.37
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide?

The IUPAC name of N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide (CID 137062410) is N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide.

What is the SMILES notation for N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide?

The canonical SMILES for N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide is CCOc1cc(/C=N\NC(=O)Cc2csc(Nc3cccc(C(F)(F)F)c3)n2)cc(I)c1O.

What is the InChIKey of N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide?

The InChIKey is GGAYYZYILULYEB-KALUYTGESA-N. The full InChI is InChI=1S/C21H18F3IN4O3S/c1-2-32-17-7-12(6-16(25)19(17)31)10-26-29-18(30)9-15-11-33-20(28-15)27-14-5-3-4-13(8-14)21(22,23)24/h3-8,10-11,31H,2,9H2,1H3,(H,27,28)(H,29,30)/b26-10-.

What are the key properties of N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide?

N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide has a molecular weight of 590.37 g/mol, XLogP of 5.31, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 137062410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).