6-[3-[(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C26H28N4O2S — CID 23877179

About 6-[3-[(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[3-[(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 23877179) has the molecular formula C26H28N4O2S and a molecular weight of 460.60 g/mol. Its IUPAC name is 6-[3-[(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[3-[(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• PubChem CID: 23877179
• Molecular Formula: C26H28N4O2S
• Molecular Weight: 460.60 g/mol
• Exact Mass: 460.19
• IUPAC Name: 6-[3-[(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• SMILES: Cc1cc(C)c2c(c1)C(=Nn1c(-c3ccc4c(c3)NC(=O)CO4)cs/c1=N\C(C)C)CCC2
• InChI: InChI=1S/C26H28N4O2S/c1-15(2)27-26-30(29-21-7-5-6-19-17(4)10-16(3)11-20(19)21)23(14-33-26)18-8-9-24-22(12-18)28-25(31)13-32-24/h8-12,14-15H,5-7,13H2,1-4H3,(H,28,31)/b27-26-,29-21?
• InChIKey: UJWRSFWUPJOSDE-CIXXDTSDSA-N
• XLogP: 5.06
• TPSA: 67.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.60
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The IUPAC name of 6-[3-[(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 23877179) is 6-[3-[(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

What is the SMILES notation for 6-[3-[(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The canonical SMILES for 6-[3-[(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is Cc1cc(C)c2c(c1)C(=Nn1c(-c3ccc4c(c3)NC(=O)CO4)cs/c1=N\C(C)C)CCC2.

What is the InChIKey of 6-[3-[(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The InChIKey is UJWRSFWUPJOSDE-CIXXDTSDSA-N. The full InChI is InChI=1S/C26H28N4O2S/c1-15(2)27-26-30(29-21-7-5-6-19-17(4)10-16(3)11-20(19)21)23(14-33-26)18-8-9-24-22(12-18)28-25(31)13-32-24/h8-12,14-15H,5-7,13H2,1-4H3,(H,28,31)/b27-26-,29-21?.

What are the key properties of 6-[3-[(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

6-[3-[(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 460.60 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23877179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).