ethyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate

C19H17Cl2N3O6S2 — CID 3397971

About ethyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 3397971) has the molecular formula C19H17Cl2N3O6S2 and a molecular weight of 518.40 g/mol. Its IUPAC name is ethyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 3397971
• Molecular Formula: C19H17Cl2N3O6S2
• Molecular Weight: 518.40 g/mol
• Exact Mass: 516.99
• IUPAC Name: ethyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)COc2ccc(Cl)cc2Cl)sc2cc(S(N)(=O)=O)ccc21
• InChI: InChI=1S/C19H17Cl2N3O6S2/c1-2-29-18(26)9-24-14-5-4-12(32(22,27)28)8-16(14)31-19(24)23-17(25)10-30-15-6-3-11(20)7-13(15)21/h3-8H,2,9-10H2,1H3,(H2,22,27,28)/b23-19-
• InChIKey: PAPMIXUCNQGQKC-NMWGTECJSA-N
• XLogP: 2.73
• TPSA: 130.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.40
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate (CID 3397971) is ethyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for ethyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)COc2ccc(Cl)cc2Cl)sc2cc(S(N)(=O)=O)ccc21.

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

The InChIKey is PAPMIXUCNQGQKC-NMWGTECJSA-N. The full InChI is InChI=1S/C19H17Cl2N3O6S2/c1-2-29-18(26)9-24-14-5-4-12(32(22,27)28)8-16(14)31-19(24)23-17(25)10-30-15-6-3-11(20)7-13(15)21/h3-8H,2,9-10H2,1H3,(H2,22,27,28)/b23-19-.

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

ethyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 518.40 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 3397971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).