6-[3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C19H14Br2N4O3S — CID 135605628

About 6-[3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 135605628) has the molecular formula C19H14Br2N4O3S and a molecular weight of 538.22 g/mol. Its IUPAC name is 6-[3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• PubChem CID: 135605628
• Molecular Formula: C19H14Br2N4O3S
• Molecular Weight: 538.22 g/mol
• Exact Mass: 535.92
• IUPAC Name: 6-[3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• SMILES: C/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1N=Cc1cc(Br)cc(Br)c1O
• InChI: InChI=1S/C19H14Br2N4O3S/c1-22-19-25(23-7-11-4-12(20)6-13(21)18(11)27)15(9-29-19)10-2-3-16-14(5-10)24-17(26)8-28-16/h2-7,9,27H,8H2,1H3,(H,24,26)/b22-19-,23-7?
• InChIKey: CTSSEGGEUJZODR-SWMXWNEGSA-N
• XLogP: 4.19
• TPSA: 88.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.22
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The IUPAC name of 6-[3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 135605628) is 6-[3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

What is the SMILES notation for 6-[3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The canonical SMILES for 6-[3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is C/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1N=Cc1cc(Br)cc(Br)c1O.

What is the InChIKey of 6-[3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The InChIKey is CTSSEGGEUJZODR-SWMXWNEGSA-N. The full InChI is InChI=1S/C19H14Br2N4O3S/c1-22-19-25(23-7-11-4-12(20)6-13(21)18(11)27)15(9-29-19)10-2-3-16-14(5-10)24-17(26)8-28-16/h2-7,9,27H,8H2,1H3,(H,24,26)/b22-19-,23-7?.

What are the key properties of 6-[3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

6-[3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 538.22 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 135605628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).