[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate

C24H24N4O4S — CID 23888029

About [1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate

[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate (PubChem CID 23888029) has the molecular formula C24H24N4O4S and a molecular weight of 464.55 g/mol. Its IUPAC name is [1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate.

Molecular Properties

• Compound Name: [1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
• PubChem CID: 23888029
• Molecular Formula: C24H24N4O4S
• Molecular Weight: 464.55 g/mol
• Exact Mass: 464.15
• IUPAC Name: [1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
• SMILES: CCOc1ccc2nc(NC(=O)C(C)OC(=O)c3ccc(-c4nc(C)c(C)[nH]4)cc3)sc2c1
• InChI: InChI=1S/C24H24N4O4S/c1-5-31-18-10-11-19-20(12-18)33-24(27-19)28-22(29)15(4)32-23(30)17-8-6-16(7-9-17)21-25-13(2)14(3)26-21/h6-12,15H,5H2,1-4H3,(H,25,26)(H,27,28,29)
• InChIKey: BFJGFCPVWGIQLZ-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.55
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate?

The IUPAC name of [1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate (CID 23888029) is [1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate.

What is the SMILES notation for [1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate?

The canonical SMILES for [1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate is CCOc1ccc2nc(NC(=O)C(C)OC(=O)c3ccc(-c4nc(C)c(C)[nH]4)cc3)sc2c1.

What is the InChIKey of [1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate?

The InChIKey is BFJGFCPVWGIQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S/c1-5-31-18-10-11-19-20(12-18)33-24(27-19)28-22(29)15(4)32-23(30)17-8-6-16(7-9-17)21-25-13(2)14(3)26-21/h6-12,15H,5H2,1-4H3,(H,25,26)(H,27,28,29).

What are the key properties of [1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate?

[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate has a molecular weight of 464.55 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate is sourced from PubChem (CID 23888029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).