ethyl 2-[4,7-dichloro-2-[2-(4-methoxyphenyl)sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate

C20H18Cl2N2O6S2 — CID 41322311

About ethyl 2-[4,7-dichloro-2-[2-(4-methoxyphenyl)sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[4,7-dichloro-2-[2-(4-methoxyphenyl)sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 41322311) has the molecular formula C20H18Cl2N2O6S2 and a molecular weight of 517.41 g/mol. Its IUPAC name is ethyl 2-[4,7-dichloro-2-[2-(4-methoxyphenyl)sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4,7-dichloro-2-[2-(4-methoxyphenyl)sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 41322311
• Molecular Formula: C20H18Cl2N2O6S2
• Molecular Weight: 517.41 g/mol
• Exact Mass: 516.00
• IUPAC Name: ethyl 2-[4,7-dichloro-2-[2-(4-methoxyphenyl)sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)CS(=O)(=O)c2ccc(OC)cc2)sc2c(Cl)ccc(Cl)c21
• InChI: InChI=1S/C20H18Cl2N2O6S2/c1-3-30-17(26)10-24-18-14(21)8-9-15(22)19(18)31-20(24)23-16(25)11-32(27,28)13-6-4-12(29-2)5-7-13/h4-9H,3,10-11H2,1-2H3/b23-20-
• InChIKey: IEICFXDMYAHEPO-ATJXCDBQSA-N
• XLogP: 3.48
• TPSA: 104.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.41
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,7-dichloro-2-[2-(4-methoxyphenyl)sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[4,7-dichloro-2-[2-(4-methoxyphenyl)sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate (CID 41322311) is ethyl 2-[4,7-dichloro-2-[2-(4-methoxyphenyl)sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[4,7-dichloro-2-[2-(4-methoxyphenyl)sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[4,7-dichloro-2-[2-(4-methoxyphenyl)sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)CS(=O)(=O)c2ccc(OC)cc2)sc2c(Cl)ccc(Cl)c21.

What is the InChIKey of ethyl 2-[4,7-dichloro-2-[2-(4-methoxyphenyl)sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate?

The InChIKey is IEICFXDMYAHEPO-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H18Cl2N2O6S2/c1-3-30-17(26)10-24-18-14(21)8-9-15(22)19(18)31-20(24)23-16(25)11-32(27,28)13-6-4-12(29-2)5-7-13/h4-9H,3,10-11H2,1-2H3/b23-20-.

What are the key properties of ethyl 2-[4,7-dichloro-2-[2-(4-methoxyphenyl)sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate?

ethyl 2-[4,7-dichloro-2-[2-(4-methoxyphenyl)sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 517.41 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4,7-dichloro-2-[2-(4-methoxyphenyl)sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41322311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).