methyl 2-[2-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate

C19H16N2O5S2 — CID 41006596

About methyl 2-[2-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate

methyl 2-[2-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (PubChem CID 41006596) has the molecular formula C19H16N2O5S2 and a molecular weight of 416.48 g/mol. Its IUPAC name is methyl 2-[2-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• PubChem CID: 41006596
• Molecular Formula: C19H16N2O5S2
• Molecular Weight: 416.48 g/mol
• Exact Mass: 416.05
• IUPAC Name: methyl 2-[2-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)/C=C/c2cccs2)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C19H16N2O5S2/c1-24-18(23)11-21-13-9-14-15(26-7-6-25-14)10-16(13)28-19(21)20-17(22)5-4-12-3-2-8-27-12/h2-5,8-10H,6-7,11H2,1H3/b5-4+,20-19-
• InChIKey: PUKQMGIIBRAYJE-ZBCUWRLKSA-N
• XLogP: 2.85
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.48
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[2-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (CID 41006596) is methyl 2-[2-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[2-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[2-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)/C=C/c2cccs2)sc2cc3c(cc21)OCCO3.

What is the InChIKey of methyl 2-[2-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

The InChIKey is PUKQMGIIBRAYJE-ZBCUWRLKSA-N. The full InChI is InChI=1S/C19H16N2O5S2/c1-24-18(23)11-21-13-9-14-15(26-7-6-25-14)10-16(13)28-19(21)20-17(22)5-4-12-3-2-8-27-12/h2-5,8-10H,6-7,11H2,1H3/b5-4+,20-19-.

What are the key properties of methyl 2-[2-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

methyl 2-[2-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate has a molecular weight of 416.48 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is sourced from PubChem (CID 41006596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).