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

C21H14N2O7S — CID 41007151

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

methyl 2-[6-(4-oxochromene-3-carbonyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate (PubChem CID 41007151) has the molecular formula C21H14N2O7S and a molecular weight of 438.42 g/mol. Its IUPAC name is methyl 2-[6-(4-oxochromene-3-carbonyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-(4-oxochromene-3-carbonyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
• PubChem CID: 41007151
• Molecular Formula: C21H14N2O7S
• Molecular Weight: 438.42 g/mol
• Exact Mass: 438.05
• IUPAC Name: methyl 2-[6-(4-oxochromene-3-carbonyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2coc3ccccc3c2=O)sc2cc3c(cc21)OCO3
• InChI: InChI=1S/C21H14N2O7S/c1-27-18(24)8-23-13-6-15-16(30-10-29-15)7-17(13)31-21(23)22-20(26)12-9-28-14-5-3-2-4-11(14)19(12)25/h2-7,9H,8,10H2,1H3/b22-21-
• InChIKey: AJRIYDRTIGNOJU-DQRAZIAOSA-N
• XLogP: 2.45
• TPSA: 109.33 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.42
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 2-[6-(4-oxochromene-3-carbonyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate (CID 41007151) is methyl 2-[6-(4-oxochromene-3-carbonyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate.

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

The canonical SMILES for methyl 2-[6-(4-oxochromene-3-carbonyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2coc3ccccc3c2=O)sc2cc3c(cc21)OCO3.

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

The InChIKey is AJRIYDRTIGNOJU-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H14N2O7S/c1-27-18(24)8-23-13-6-15-16(30-10-29-15)7-17(13)31-21(23)22-20(26)12-9-28-14-5-3-2-4-11(14)19(12)25/h2-7,9H,8,10H2,1H3/b22-21-.

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

methyl 2-[6-(4-oxochromene-3-carbonyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate has a molecular weight of 438.42 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-(4-oxochromene-3-carbonyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate is sourced from PubChem (CID 41007151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).