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

C25H27N3O8S2 — CID 43979128

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

ethyl 3-[2-(4-morpholin-4-ylsulfonylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate (PubChem CID 43979128) has the molecular formula C25H27N3O8S2 and a molecular weight of 561.64 g/mol. Its IUPAC name is ethyl 3-[2-(4-morpholin-4-ylsulfonylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[2-(4-morpholin-4-ylsulfonylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
• PubChem CID: 43979128
• Molecular Formula: C25H27N3O8S2
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.12
• IUPAC Name: ethyl 3-[2-(4-morpholin-4-ylsulfonylbenzoyl)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)N3CCOCC3)cc2)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C25H27N3O8S2/c1-2-34-23(29)7-8-28-19-15-20-21(36-14-13-35-20)16-22(19)37-25(28)26-24(30)17-3-5-18(6-4-17)38(31,32)27-9-11-33-12-10-27/h3-6,15-16H,2,7-14H2,1H3/b26-25-
• InChIKey: GEFDOONAGMBXSP-QPLCGJKRSA-N
• XLogP: 2.19
• TPSA: 125.73 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[2-(4-morpholin-4-ylsulfonylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate (CID 43979128) is ethyl 3-[2-(4-morpholin-4-ylsulfonylbenzoyl)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-morpholin-4-ylsulfonylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate?

The canonical SMILES for ethyl 3-[2-(4-morpholin-4-ylsulfonylbenzoyl)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)N3CCOCC3)cc2)sc2cc3c(cc21)OCCO3.

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

The InChIKey is GEFDOONAGMBXSP-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H27N3O8S2/c1-2-34-23(29)7-8-28-19-15-20-21(36-14-13-35-20)16-22(19)37-25(28)26-24(30)17-3-5-18(6-4-17)38(31,32)27-9-11-33-12-10-27/h3-6,15-16H,2,7-14H2,1H3/b26-25-.

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

ethyl 3-[2-(4-morpholin-4-ylsulfonylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate has a molecular weight of 561.64 g/mol, XLogP of 2.19, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-(4-morpholin-4-ylsulfonylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate is sourced from PubChem (CID 43979128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).