ethyl 2-[2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate

C26H31N3O6S2 — CID 3373925

About ethyl 2-[2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 3373925) has the molecular formula C26H31N3O6S2 and a molecular weight of 545.68 g/mol. Its IUPAC name is ethyl 2-[2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 3373925
• Molecular Formula: C26H31N3O6S2
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.17
• IUPAC Name: ethyl 2-[2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3CC)cc2)sc2cc(OC)ccc21
• InChI: InChI=1S/C26H31N3O6S2/c1-4-19-8-6-7-15-29(19)37(32,33)21-12-9-18(10-13-21)25(31)27-26-28(17-24(30)35-5-2)22-14-11-20(34-3)16-23(22)36-26/h9-14,16,19H,4-8,15,17H2,1-3H3/b27-26-
• InChIKey: BOTKZXBBOHTJCZ-RQZHXJHFSA-N
• XLogP: 3.97
• TPSA: 107.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate (CID 3373925) is ethyl 2-[2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3CC)cc2)sc2cc(OC)ccc21.

What is the InChIKey of ethyl 2-[2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?

The InChIKey is BOTKZXBBOHTJCZ-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H31N3O6S2/c1-4-19-8-6-7-15-29(19)37(32,33)21-12-9-18(10-13-21)25(31)27-26-28(17-24(30)35-5-2)22-14-11-20(34-3)16-23(22)36-26/h9-14,16,19H,4-8,15,17H2,1-3H3/b27-26-.

What are the key properties of ethyl 2-[2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?

ethyl 2-[2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 545.68 g/mol, XLogP of 3.97, 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-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 3373925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).