methyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate

C20H18Cl2N2O6S — CID 41092427

About methyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 41092427) has the molecular formula C20H18Cl2N2O6S and a molecular weight of 485.35 g/mol. Its IUPAC name is methyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 41092427
• Molecular Formula: C20H18Cl2N2O6S
• Molecular Weight: 485.35 g/mol
• Exact Mass: 484.03
• IUPAC Name: methyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)COc2ccc(Cl)cc2Cl)sc2cc(OC)c(OC)cc21
• InChI: InChI=1S/C20H18Cl2N2O6S/c1-27-15-7-13-17(8-16(15)28-2)31-20(24(13)9-19(26)29-3)23-18(25)10-30-14-5-4-11(21)6-12(14)22/h4-8H,9-10H2,1-3H3/b23-20-
• InChIKey: CFXJVIHKJWAXKZ-ATJXCDBQSA-N
• XLogP: 3.71
• TPSA: 88.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.35
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate (CID 41092427) is methyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)COc2ccc(Cl)cc2Cl)sc2cc(OC)c(OC)cc21.

What is the InChIKey of methyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate?

The InChIKey is CFXJVIHKJWAXKZ-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H18Cl2N2O6S/c1-27-15-7-13-17(8-16(15)28-2)31-20(24(13)9-19(26)29-3)23-18(25)10-30-14-5-4-11(21)6-12(14)22/h4-8H,9-10H2,1-3H3/b23-20-.

What are the key properties of methyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate?

methyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 485.35 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41092427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).