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

C19H14BrF3N4O2S — CID 137062440

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

N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide (PubChem CID 137062440) has the molecular formula C19H14BrF3N4O2S and a molecular weight of 499.31 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide
• PubChem CID: 137062440
• Molecular Formula: C19H14BrF3N4O2S
• Molecular Weight: 499.31 g/mol
• Exact Mass: 498.00
• IUPAC Name: N-[(Z)-(3-bromo-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\c1ccc(O)c(Br)c1
• InChI: InChI=1S/C19H14BrF3N4O2S/c20-15-6-11(4-5-16(15)28)9-24-27-17(29)8-14-10-30-18(26-14)25-13-3-1-2-12(7-13)19(21,22)23/h1-7,9-10,28H,8H2,(H,25,26)(H,27,29)/b24-9-
• InChIKey: OOOUJFVPKZQVBL-OPVMPGTRSA-N
• XLogP: 5.07
• TPSA: 86.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.31
LogP ≤ 5	5.07
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-bromo-4-hydroxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide?

The IUPAC name of N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide (CID 137062440) is N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide.

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

The canonical SMILES for N-[(Z)-(3-bromo-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\c1ccc(O)c(Br)c1.

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

The InChIKey is OOOUJFVPKZQVBL-OPVMPGTRSA-N. The full InChI is InChI=1S/C19H14BrF3N4O2S/c20-15-6-11(4-5-16(15)28)9-24-27-17(29)8-14-10-30-18(26-14)25-13-3-1-2-12(7-13)19(21,22)23/h1-7,9-10,28H,8H2,(H,25,26)(H,27,29)/b24-9-.

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

N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide has a molecular weight of 499.31 g/mol, XLogP of 5.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 137062440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).