N-[(Z)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide

C19H13Cl2F3N4O2S — CID 135708635

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

N-[(Z)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide (PubChem CID 135708635) has the molecular formula C19H13Cl2F3N4O2S and a molecular weight of 489.31 g/mol. Its IUPAC name is N-[(Z)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[(Z)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide
• PubChem CID: 135708635
• Molecular Formula: C19H13Cl2F3N4O2S
• Molecular Weight: 489.31 g/mol
• Exact Mass: 488.01
• IUPAC Name: N-[(Z)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide
• SMILES: O=C(Cc1csc(Nc2cccc(C(F)(F)F)c2)n1)N/N=C\c1cc(Cl)c(O)c(Cl)c1
• InChI: InChI=1S/C19H13Cl2F3N4O2S/c20-14-4-10(5-15(21)17(14)30)8-25-28-16(29)7-13-9-31-18(27-13)26-12-3-1-2-11(6-12)19(22,23)24/h1-6,8-9,30H,7H2,(H,26,27)(H,28,29)/b25-8-
• InChIKey: RMDXQXAHDIIXOY-JAHAZDFLSA-N
• XLogP: 5.61
• TPSA: 86.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.31
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(Z)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide (CID 135708635) is N-[(Z)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide.

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

The canonical SMILES for N-[(Z)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide is O=C(Cc1csc(Nc2cccc(C(F)(F)F)c2)n1)N/N=C\c1cc(Cl)c(O)c(Cl)c1.

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

The InChIKey is RMDXQXAHDIIXOY-JAHAZDFLSA-N. The full InChI is InChI=1S/C19H13Cl2F3N4O2S/c20-14-4-10(5-15(21)17(14)30)8-25-28-16(29)7-13-9-31-18(27-13)26-12-3-1-2-11(6-12)19(22,23)24/h1-6,8-9,30H,7H2,(H,26,27)(H,28,29)/b25-8-.

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

N-[(Z)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide has a molecular weight of 489.31 g/mol, XLogP of 5.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 135708635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).