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

C20H13ClN2O5S2 — CID 41007021

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

methyl 2-[6-(3-chloro-1-benzothiophene-2-carbonyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate (PubChem CID 41007021) has the molecular formula C20H13ClN2O5S2 and a molecular weight of 460.92 g/mol. Its IUPAC name is methyl 2-[6-(3-chloro-1-benzothiophene-2-carbonyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-(3-chloro-1-benzothiophene-2-carbonyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
• PubChem CID: 41007021
• Molecular Formula: C20H13ClN2O5S2
• Molecular Weight: 460.92 g/mol
• Exact Mass: 460.00
• IUPAC Name: methyl 2-[6-(3-chloro-1-benzothiophene-2-carbonyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2sc3ccccc3c2Cl)sc2cc3c(cc21)OCO3
• InChI: InChI=1S/C20H13ClN2O5S2/c1-26-16(24)8-23-11-6-12-13(28-9-27-12)7-15(11)30-20(23)22-19(25)18-17(21)10-4-2-3-5-14(10)29-18/h2-7H,8-9H2,1H3/b22-20-
• InChIKey: AJMJXOLPMZEBPN-XDOYNYLZSA-N
• XLogP: 4.21
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.92
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 2-[6-(3-chloro-1-benzothiophene-2-carbonyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate (CID 41007021) is methyl 2-[6-(3-chloro-1-benzothiophene-2-carbonyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate.

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

The canonical SMILES for methyl 2-[6-(3-chloro-1-benzothiophene-2-carbonyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2sc3ccccc3c2Cl)sc2cc3c(cc21)OCO3.

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

The InChIKey is AJMJXOLPMZEBPN-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H13ClN2O5S2/c1-26-16(24)8-23-11-6-12-13(28-9-27-12)7-15(11)30-20(23)22-19(25)18-17(21)10-4-2-3-5-14(10)29-18/h2-7H,8-9H2,1H3/b22-20-.

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

methyl 2-[6-(3-chloro-1-benzothiophene-2-carbonyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate has a molecular weight of 460.92 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-(3-chloro-1-benzothiophene-2-carbonyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate is sourced from PubChem (CID 41007021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).