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

C22H21N3O3S — CID 23797776

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

6-[3-cyclopropyl-2-(2-ethoxyphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 23797776) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 6-[3-cyclopropyl-2-(2-ethoxyphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[3-cyclopropyl-2-(2-ethoxyphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• PubChem CID: 23797776
• Molecular Formula: C22H21N3O3S
• Molecular Weight: 407.50 g/mol
• Exact Mass: 407.13
• IUPAC Name: 6-[3-cyclopropyl-2-(2-ethoxyphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• SMILES: CCOc1ccccc1/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1C1CC1
• InChI: InChI=1S/C22H21N3O3S/c1-2-27-19-6-4-3-5-16(19)24-22-25(15-8-9-15)18(13-29-22)14-7-10-20-17(11-14)23-21(26)12-28-20/h3-7,10-11,13,15H,2,8-9,12H2,1H3,(H,23,26)/b24-22-
• InChIKey: RXEHXEBLOXVRJZ-GYHWCHFESA-N
• XLogP: 4.51
• TPSA: 64.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.50
LogP ≤ 5	4.51
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-cyclopropyl-2-(2-ethoxyphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The IUPAC name of 6-[3-cyclopropyl-2-(2-ethoxyphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 23797776) is 6-[3-cyclopropyl-2-(2-ethoxyphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

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

The canonical SMILES for 6-[3-cyclopropyl-2-(2-ethoxyphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is CCOc1ccccc1/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1C1CC1.

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

The InChIKey is RXEHXEBLOXVRJZ-GYHWCHFESA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-2-27-19-6-4-3-5-16(19)24-22-25(15-8-9-15)18(13-29-22)14-7-10-20-17(11-14)23-21(26)12-28-20/h3-7,10-11,13,15H,2,8-9,12H2,1H3,(H,23,26)/b24-22-.

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

6-[3-cyclopropyl-2-(2-ethoxyphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 407.50 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-cyclopropyl-2-(2-ethoxyphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23797776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).