[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate

C20H17N3O5S — CID 23944010

About [1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate

[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate (PubChem CID 23944010) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is [1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate.

Molecular Properties

• Compound Name: [1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
• PubChem CID: 23944010
• Molecular Formula: C20H17N3O5S
• Molecular Weight: 411.44 g/mol
• Exact Mass: 411.09
• IUPAC Name: [1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
• SMILES: CCOc1ccc2nc(NC(=O)C(C)OC(=O)c3ccc4ncoc4c3)sc2c1
• InChI: InChI=1S/C20H17N3O5S/c1-3-26-13-5-7-15-17(9-13)29-20(22-15)23-18(24)11(2)28-19(25)12-4-6-14-16(8-12)27-10-21-14/h4-11H,3H2,1-2H3,(H,22,23,24)
• InChIKey: VHQMWJFWEQLZMN-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 103.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.44
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate?

The IUPAC name of [1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate (CID 23944010) is [1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate.

What is the SMILES notation for [1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate?

The canonical SMILES for [1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate is CCOc1ccc2nc(NC(=O)C(C)OC(=O)c3ccc4ncoc4c3)sc2c1.

What is the InChIKey of [1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate?

The InChIKey is VHQMWJFWEQLZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S/c1-3-26-13-5-7-15-17(9-13)29-20(22-15)23-18(24)11(2)28-19(25)12-4-6-14-16(8-12)27-10-21-14/h4-11H,3H2,1-2H3,(H,22,23,24).

What are the key properties of [1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate?

[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate has a molecular weight of 411.44 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate is sourced from PubChem (CID 23944010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).