methyl 2-[5,6-dimethoxy-2-(2-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate

C20H20N2O5S2 — CID 40951843

About methyl 2-[5,6-dimethoxy-2-(2-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[5,6-dimethoxy-2-(2-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 40951843) has the molecular formula C20H20N2O5S2 and a molecular weight of 432.52 g/mol. Its IUPAC name is methyl 2-[5,6-dimethoxy-2-(2-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[5,6-dimethoxy-2-(2-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 40951843
• Molecular Formula: C20H20N2O5S2
• Molecular Weight: 432.52 g/mol
• Exact Mass: 432.08
• IUPAC Name: methyl 2-[5,6-dimethoxy-2-(2-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2ccccc2SC)sc2cc(OC)c(OC)cc21
• InChI: InChI=1S/C20H20N2O5S2/c1-25-14-9-13-17(10-15(14)26-2)29-20(22(13)11-18(23)27-3)21-19(24)12-7-5-6-8-16(12)28-4/h5-10H,11H2,1-4H3/b21-20-
• InChIKey: GWCSZFYJZMLIOR-MRCUWXFGSA-N
• XLogP: 3.36
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.52
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5,6-dimethoxy-2-(2-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[5,6-dimethoxy-2-(2-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 40951843) is methyl 2-[5,6-dimethoxy-2-(2-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[5,6-dimethoxy-2-(2-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[5,6-dimethoxy-2-(2-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccccc2SC)sc2cc(OC)c(OC)cc21.

What is the InChIKey of methyl 2-[5,6-dimethoxy-2-(2-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?

The InChIKey is GWCSZFYJZMLIOR-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H20N2O5S2/c1-25-14-9-13-17(10-15(14)26-2)29-20(22(13)11-18(23)27-3)21-19(24)12-7-5-6-8-16(12)28-4/h5-10H,11H2,1-4H3/b21-20-.

What are the key properties of methyl 2-[5,6-dimethoxy-2-(2-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?

methyl 2-[5,6-dimethoxy-2-(2-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 432.52 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5,6-dimethoxy-2-(2-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 40951843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).