ethyl 2-[6-ethoxy-2-(3,4,5-trimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate

C23H26N2O7S — CID 3348804

About ethyl 2-[6-ethoxy-2-(3,4,5-trimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[6-ethoxy-2-(3,4,5-trimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 3348804) has the molecular formula C23H26N2O7S and a molecular weight of 474.54 g/mol. Its IUPAC name is ethyl 2-[6-ethoxy-2-(3,4,5-trimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[6-ethoxy-2-(3,4,5-trimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 3348804
• Molecular Formula: C23H26N2O7S
• Molecular Weight: 474.54 g/mol
• Exact Mass: 474.15
• IUPAC Name: ethyl 2-[6-ethoxy-2-(3,4,5-trimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)sc2cc(OCC)ccc21
• InChI: InChI=1S/C23H26N2O7S/c1-6-31-15-8-9-16-19(12-15)33-23(25(16)13-20(26)32-7-2)24-22(27)14-10-17(28-3)21(30-5)18(11-14)29-4/h8-12H,6-7,13H2,1-5H3/b24-23-
• InChIKey: YQPPBVYWLLFTFO-VHXPQNKSSA-N
• XLogP: 3.43
• TPSA: 97.58 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.54
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-ethoxy-2-(3,4,5-trimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[6-ethoxy-2-(3,4,5-trimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 3348804) is ethyl 2-[6-ethoxy-2-(3,4,5-trimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[6-ethoxy-2-(3,4,5-trimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[6-ethoxy-2-(3,4,5-trimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)sc2cc(OCC)ccc21.

What is the InChIKey of ethyl 2-[6-ethoxy-2-(3,4,5-trimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?

The InChIKey is YQPPBVYWLLFTFO-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H26N2O7S/c1-6-31-15-8-9-16-19(12-15)33-23(25(16)13-20(26)32-7-2)24-22(27)14-10-17(28-3)21(30-5)18(11-14)29-4/h8-12H,6-7,13H2,1-5H3/b24-23-.

What are the key properties of ethyl 2-[6-ethoxy-2-(3,4,5-trimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?

ethyl 2-[6-ethoxy-2-(3,4,5-trimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 474.54 g/mol, XLogP of 3.43, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-ethoxy-2-(3,4,5-trimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 3348804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).