ethyl 2-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate

C19H22N2O5S — CID 40508543

About ethyl 2-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate (PubChem CID 40508543) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is ethyl 2-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 40508543
• Molecular Formula: C19H22N2O5S
• Molecular Weight: 390.46 g/mol
• Exact Mass: 390.12
• IUPAC Name: ethyl 2-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)C2=COCCO2)sc2cc(C(C)C)ccc21
• InChI: InChI=1S/C19H22N2O5S/c1-4-25-17(22)10-21-14-6-5-13(12(2)3)9-16(14)27-19(21)20-18(23)15-11-24-7-8-26-15/h5-6,9,11-12H,4,7-8,10H2,1-3H3/b20-19-
• InChIKey: YLPIGKKMRPXLOW-VXPUYCOJSA-N
• XLogP: 2.70
• TPSA: 79.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.46
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate (CID 40508543) is ethyl 2-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)C2=COCCO2)sc2cc(C(C)C)ccc21.

What is the InChIKey of ethyl 2-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate?

The InChIKey is YLPIGKKMRPXLOW-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-4-25-17(22)10-21-14-6-5-13(12(2)3)9-16(14)27-19(21)20-18(23)15-11-24-7-8-26-15/h5-6,9,11-12H,4,7-8,10H2,1-3H3/b20-19-.

What are the key properties of ethyl 2-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate?

ethyl 2-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 390.46 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 40508543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).