methyl 2-[6-(2-thiophen-2-ylacetyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate

C17H14N2O5S2 — CID 41340106

About methyl 2-[6-(2-thiophen-2-ylacetyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate

methyl 2-[6-(2-thiophen-2-ylacetyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate (PubChem CID 41340106) has the molecular formula C17H14N2O5S2 and a molecular weight of 390.44 g/mol. Its IUPAC name is methyl 2-[6-(2-thiophen-2-ylacetyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-(2-thiophen-2-ylacetyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
• PubChem CID: 41340106
• Molecular Formula: C17H14N2O5S2
• Molecular Weight: 390.44 g/mol
• Exact Mass: 390.03
• IUPAC Name: methyl 2-[6-(2-thiophen-2-ylacetyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)Cc2cccs2)sc2cc3c(cc21)OCO3
• InChI: InChI=1S/C17H14N2O5S2/c1-22-16(21)8-19-11-6-12-13(24-9-23-12)7-14(11)26-17(19)18-15(20)5-10-3-2-4-25-10/h2-4,6-7H,5,8-9H2,1H3/b18-17-
• InChIKey: GQOSGRUXDAGRQJ-ZCXUNETKSA-N
• XLogP: 2.34
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.44
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(2-thiophen-2-ylacetyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate?

The IUPAC name of methyl 2-[6-(2-thiophen-2-ylacetyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate (CID 41340106) is methyl 2-[6-(2-thiophen-2-ylacetyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate.

What is the SMILES notation for methyl 2-[6-(2-thiophen-2-ylacetyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate?

The canonical SMILES for methyl 2-[6-(2-thiophen-2-ylacetyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate is COC(=O)Cn1/c(=N/C(=O)Cc2cccs2)sc2cc3c(cc21)OCO3.

What is the InChIKey of methyl 2-[6-(2-thiophen-2-ylacetyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate?

The InChIKey is GQOSGRUXDAGRQJ-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H14N2O5S2/c1-22-16(21)8-19-11-6-12-13(24-9-23-12)7-14(11)26-17(19)18-15(20)5-10-3-2-4-25-10/h2-4,6-7H,5,8-9H2,1H3/b18-17-.

What are the key properties of methyl 2-[6-(2-thiophen-2-ylacetyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate?

methyl 2-[6-(2-thiophen-2-ylacetyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate has a molecular weight of 390.44 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-(2-thiophen-2-ylacetyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate is sourced from PubChem (CID 41340106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).