ethyl 3-[2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate

C28H33N3O7S2 — CID 43979212

About ethyl 3-[2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate

ethyl 3-[2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate (PubChem CID 43979212) has the molecular formula C28H33N3O7S2 and a molecular weight of 587.72 g/mol. Its IUPAC name is ethyl 3-[2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
• PubChem CID: 43979212
• Molecular Formula: C28H33N3O7S2
• Molecular Weight: 587.72 g/mol
• Exact Mass: 587.18
• IUPAC Name: ethyl 3-[2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
• SMILES: CCOC(=O)CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3CC)cc2)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C28H33N3O7S2/c1-3-20-7-5-6-13-31(20)40(34,35)21-10-8-19(9-11-21)27(33)29-28-30(14-12-26(32)36-4-2)22-17-23-24(18-25(22)39-28)38-16-15-37-23/h8-11,17-18,20H,3-7,12-16H2,1-2H3/b29-28-
• InChIKey: AFDZBJUYWCIEPM-ZIADKAODSA-N
• XLogP: 4.12
• TPSA: 116.50 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.72
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate?

The IUPAC name of ethyl 3-[2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate (CID 43979212) is ethyl 3-[2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate.

What is the SMILES notation for ethyl 3-[2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate?

The canonical SMILES for ethyl 3-[2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate is CCOC(=O)CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3CC)cc2)sc2cc3c(cc21)OCCO3.

What is the InChIKey of ethyl 3-[2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate?

The InChIKey is AFDZBJUYWCIEPM-ZIADKAODSA-N. The full InChI is InChI=1S/C28H33N3O7S2/c1-3-20-7-5-6-13-31(20)40(34,35)21-10-8-19(9-11-21)27(33)29-28-30(14-12-26(32)36-4-2)22-17-23-24(18-25(22)39-28)38-16-15-37-23/h8-11,17-18,20H,3-7,12-16H2,1-2H3/b29-28-.

What are the key properties of ethyl 3-[2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate?

ethyl 3-[2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate has a molecular weight of 587.72 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate is sourced from PubChem (CID 43979212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).