6-(3-pentan-2-yl-2-pyridin-3-ylimino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one

C21H22N4O2S — CID 23905787

About 6-(3-pentan-2-yl-2-pyridin-3-ylimino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one

6-(3-pentan-2-yl-2-pyridin-3-ylimino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one (PubChem CID 23905787) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 6-(3-pentan-2-yl-2-pyridin-3-ylimino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-(3-pentan-2-yl-2-pyridin-3-ylimino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
• PubChem CID: 23905787
• Molecular Formula: C21H22N4O2S
• Molecular Weight: 394.50 g/mol
• Exact Mass: 394.15
• IUPAC Name: 6-(3-pentan-2-yl-2-pyridin-3-ylimino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
• SMILES: CCCC(C)n1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1cccnc1
• InChI: InChI=1S/C21H22N4O2S/c1-3-5-14(2)25-18(13-28-21(25)23-16-6-4-9-22-11-16)15-7-8-19-17(10-15)24-20(26)12-27-19/h4,6-11,13-14H,3,5,12H2,1-2H3,(H,24,26)/b23-21-
• InChIKey: UYOUXMQDKDTVFL-LNVKXUELSA-N
• XLogP: 4.54
• TPSA: 68.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.50
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(3-pentan-2-yl-2-pyridin-3-ylimino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one?

The IUPAC name of 6-(3-pentan-2-yl-2-pyridin-3-ylimino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one (CID 23905787) is 6-(3-pentan-2-yl-2-pyridin-3-ylimino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one.

What is the SMILES notation for 6-(3-pentan-2-yl-2-pyridin-3-ylimino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one?

The canonical SMILES for 6-(3-pentan-2-yl-2-pyridin-3-ylimino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one is CCCC(C)n1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1cccnc1.

What is the InChIKey of 6-(3-pentan-2-yl-2-pyridin-3-ylimino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one?

The InChIKey is UYOUXMQDKDTVFL-LNVKXUELSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-3-5-14(2)25-18(13-28-21(25)23-16-6-4-9-22-11-16)15-7-8-19-17(10-15)24-20(26)12-27-19/h4,6-11,13-14H,3,5,12H2,1-2H3,(H,24,26)/b23-21-.

What are the key properties of 6-(3-pentan-2-yl-2-pyridin-3-ylimino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one?

6-(3-pentan-2-yl-2-pyridin-3-ylimino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one has a molecular weight of 394.50 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-pentan-2-yl-2-pyridin-3-ylimino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23905787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).