ethyl 2-[4-ethoxy-2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate

C27H33N3O6S2 — CID 43941876

About ethyl 2-[4-ethoxy-2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[4-ethoxy-2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 43941876) has the molecular formula C27H33N3O6S2 and a molecular weight of 559.71 g/mol. Its IUPAC name is ethyl 2-[4-ethoxy-2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-ethoxy-2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 43941876
• Molecular Formula: C27H33N3O6S2
• Molecular Weight: 559.71 g/mol
• Exact Mass: 559.18
• IUPAC Name: ethyl 2-[4-ethoxy-2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3CC)cc2)sc2cccc(OCC)c21
• InChI: InChI=1S/C27H33N3O6S2/c1-4-20-10-7-8-17-30(20)38(33,34)21-15-13-19(14-16-21)26(32)28-27-29(18-24(31)36-6-3)25-22(35-5-2)11-9-12-23(25)37-27/h9,11-16,20H,4-8,10,17-18H2,1-3H3/b28-27-
• InChIKey: VHMVKLWBKREOHX-DQSJHHFOSA-N
• XLogP: 4.36
• TPSA: 107.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.71
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[4-ethoxy-2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate (CID 43941876) is ethyl 2-[4-ethoxy-2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for ethyl 2-[4-ethoxy-2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3CC)cc2)sc2cccc(OCC)c21.

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

The InChIKey is VHMVKLWBKREOHX-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H33N3O6S2/c1-4-20-10-7-8-17-30(20)38(33,34)21-15-13-19(14-16-21)26(32)28-27-29(18-24(31)36-6-3)25-22(35-5-2)11-9-12-23(25)37-27/h9,11-16,20H,4-8,10,17-18H2,1-3H3/b28-27-.

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

ethyl 2-[4-ethoxy-2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 559.71 g/mol, XLogP of 4.36, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-ethoxy-2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43941876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).