6-[2-(2,6-dimethylphenyl)imino-3-[(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C26H22N4O5S — CID 135779418

About 6-[2-(2,6-dimethylphenyl)imino-3-[(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[2-(2,6-dimethylphenyl)imino-3-[(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 135779418) has the molecular formula C26H22N4O5S and a molecular weight of 502.55 g/mol. Its IUPAC name is 6-[2-(2,6-dimethylphenyl)imino-3-[(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[2-(2,6-dimethylphenyl)imino-3-[(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• PubChem CID: 135779418
• Molecular Formula: C26H22N4O5S
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.13
• IUPAC Name: 6-[2-(2,6-dimethylphenyl)imino-3-[(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• SMILES: Cc1cccc(C)c1/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1N=Cc1ccc(O)c(O)c1O
• InChI: InChI=1S/C26H22N4O5S/c1-14-4-3-5-15(2)23(14)29-26-30(27-11-17-6-8-20(31)25(34)24(17)33)19(13-36-26)16-7-9-21-18(10-16)28-22(32)12-35-21/h3-11,13,31,33-34H,12H2,1-2H3,(H,28,32)/b27-11?,29-26-
• InChIKey: FQCLCPPJEIBJCZ-OLLZKBLFSA-N
• XLogP: 4.40
• TPSA: 128.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,6-dimethylphenyl)imino-3-[(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The IUPAC name of 6-[2-(2,6-dimethylphenyl)imino-3-[(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 135779418) is 6-[2-(2,6-dimethylphenyl)imino-3-[(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

What is the SMILES notation for 6-[2-(2,6-dimethylphenyl)imino-3-[(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The canonical SMILES for 6-[2-(2,6-dimethylphenyl)imino-3-[(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is Cc1cccc(C)c1/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1N=Cc1ccc(O)c(O)c1O.

What is the InChIKey of 6-[2-(2,6-dimethylphenyl)imino-3-[(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The InChIKey is FQCLCPPJEIBJCZ-OLLZKBLFSA-N. The full InChI is InChI=1S/C26H22N4O5S/c1-14-4-3-5-15(2)23(14)29-26-30(27-11-17-6-8-20(31)25(34)24(17)33)19(13-36-26)16-7-9-21-18(10-16)28-22(32)12-35-21/h3-11,13,31,33-34H,12H2,1-2H3,(H,28,32)/b27-11?,29-26-.

What are the key properties of 6-[2-(2,6-dimethylphenyl)imino-3-[(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

6-[2-(2,6-dimethylphenyl)imino-3-[(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 502.55 g/mol, XLogP of 4.40, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(2,6-dimethylphenyl)imino-3-[(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 135779418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).