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

C24H20N4O2S2 — CID 23932224

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

6-[2-(2,3-dimethylphenyl)imino-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 23932224) has the molecular formula C24H20N4O2S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 6-[2-(2,3-dimethylphenyl)imino-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[2-(2,3-dimethylphenyl)imino-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• PubChem CID: 23932224
• Molecular Formula: C24H20N4O2S2
• Molecular Weight: 460.58 g/mol
• Exact Mass: 460.10
• IUPAC Name: 6-[2-(2,3-dimethylphenyl)imino-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• SMILES: Cc1cccc(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2N=Cc2ccsc2)c1C
• InChI: InChI=1S/C24H20N4O2S2/c1-15-4-3-5-19(16(15)2)27-24-28(25-11-17-8-9-31-13-17)21(14-32-24)18-6-7-22-20(10-18)26-23(29)12-30-22/h3-11,13-14H,12H2,1-2H3,(H,26,29)/b25-11?,27-24-
• InChIKey: POQOCDHYTXUTHB-CWRGEDHZSA-N
• XLogP: 5.34
• TPSA: 67.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.58
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[2-(2,3-dimethylphenyl)imino-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 23932224) is 6-[2-(2,3-dimethylphenyl)imino-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

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

The canonical SMILES for 6-[2-(2,3-dimethylphenyl)imino-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is Cc1cccc(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2N=Cc2ccsc2)c1C.

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

The InChIKey is POQOCDHYTXUTHB-CWRGEDHZSA-N. The full InChI is InChI=1S/C24H20N4O2S2/c1-15-4-3-5-19(16(15)2)27-24-28(25-11-17-8-9-31-13-17)21(14-32-24)18-6-7-22-20(10-18)26-23(29)12-30-22/h3-11,13-14H,12H2,1-2H3,(H,26,29)/b25-11?,27-24-.

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

6-[2-(2,3-dimethylphenyl)imino-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 460.58 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(2,3-dimethylphenyl)imino-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23932224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).