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

C27H33N3O6S2 — CID 43941610

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

ethyl 2-[2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 43941610) has the molecular formula C27H33N3O6S2 and a molecular weight of 559.71 g/mol. Its IUPAC name is ethyl 2-[2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 43941610
• Molecular Formula: C27H33N3O6S2
• Molecular Weight: 559.71 g/mol
• Exact Mass: 559.18
• IUPAC Name: ethyl 2-[2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)sc2cccc(OCC)c21
• InChI: InChI=1S/C27H33N3O6S2/c1-5-35-22-8-7-9-23-25(22)30(17-24(31)36-6-2)27(37-23)28-26(32)20-10-12-21(13-11-20)38(33,34)29-15-18(3)14-19(4)16-29/h7-13,18-19H,5-6,14-17H2,1-4H3/b28-27-
• InChIKey: RXNLFNLJCVIGBR-DQSJHHFOSA-N
• XLogP: 4.07
• TPSA: 107.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.71
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate (CID 43941610) is ethyl 2-[2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for ethyl 2-[2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)sc2cccc(OCC)c21.

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

The InChIKey is RXNLFNLJCVIGBR-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H33N3O6S2/c1-5-35-22-8-7-9-23-25(22)30(17-24(31)36-6-2)27(37-23)28-26(32)20-10-12-21(13-11-20)38(33,34)29-15-18(3)14-19(4)16-29/h7-13,18-19H,5-6,14-17H2,1-4H3/b28-27-.

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

ethyl 2-[2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 559.71 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43941610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).