6-[2-(4-methoxyphenyl)imino-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C28H25N3O3S — CID 23766531

About 6-[2-(4-methoxyphenyl)imino-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[2-(4-methoxyphenyl)imino-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 23766531) has the molecular formula C28H25N3O3S and a molecular weight of 483.59 g/mol. Its IUPAC name is 6-[2-(4-methoxyphenyl)imino-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[2-(4-methoxyphenyl)imino-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• PubChem CID: 23766531
• Molecular Formula: C28H25N3O3S
• Molecular Weight: 483.59 g/mol
• Exact Mass: 483.16
• IUPAC Name: 6-[2-(4-methoxyphenyl)imino-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• SMILES: COc1ccc(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2C2CCCc3ccccc32)cc1
• InChI: InChI=1S/C28H25N3O3S/c1-33-21-12-10-20(11-13-21)29-28-31(24-8-4-6-18-5-2-3-7-22(18)24)25(17-35-28)19-9-14-26-23(15-19)30-27(32)16-34-26/h2-3,5,7,9-15,17,24H,4,6,8,16H2,1H3,(H,30,32)/b29-28-
• InChIKey: UHWIVPSSFZLRKJ-ZIADKAODSA-N
• XLogP: 5.71
• TPSA: 64.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.59
LogP ≤ 5	5.71
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-[2-(4-methoxyphenyl)imino-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The IUPAC name of 6-[2-(4-methoxyphenyl)imino-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 23766531) is 6-[2-(4-methoxyphenyl)imino-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

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

The canonical SMILES for 6-[2-(4-methoxyphenyl)imino-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is COc1ccc(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2C2CCCc3ccccc32)cc1.

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

The InChIKey is UHWIVPSSFZLRKJ-ZIADKAODSA-N. The full InChI is InChI=1S/C28H25N3O3S/c1-33-21-12-10-20(11-13-21)29-28-31(24-8-4-6-18-5-2-3-7-22(18)24)25(17-35-28)19-9-14-26-23(15-19)30-27(32)16-34-26/h2-3,5,7,9-15,17,24H,4,6,8,16H2,1H3,(H,30,32)/b29-28-.

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

6-[2-(4-methoxyphenyl)imino-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 483.59 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(4-methoxyphenyl)imino-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23766531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).