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

C22H24N2O7S2 — CID 16912673

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

ethyl 2-[2-[2-(2,4-dimethoxyphenyl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 16912673) has the molecular formula C22H24N2O7S2 and a molecular weight of 492.58 g/mol. Its IUPAC name is ethyl 2-[2-[2-(2,4-dimethoxyphenyl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-(2,4-dimethoxyphenyl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 16912673
• Molecular Formula: C22H24N2O7S2
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.10
• IUPAC Name: ethyl 2-[2-[2-(2,4-dimethoxyphenyl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)Cc2ccc(OC)cc2OC)sc2cc(S(C)(=O)=O)ccc21
• InChI: InChI=1S/C22H24N2O7S2/c1-5-31-21(26)13-24-17-9-8-16(33(4,27)28)12-19(17)32-22(24)23-20(25)10-14-6-7-15(29-2)11-18(14)30-3/h6-9,11-12H,5,10,13H2,1-4H3/b23-22-
• InChIKey: QIYKNIZNGOUSLK-FCQUAONHSA-N
• XLogP: 2.36
• TPSA: 113.26 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2-[2-(2,4-dimethoxyphenyl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate (CID 16912673) is ethyl 2-[2-[2-(2,4-dimethoxyphenyl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for ethyl 2-[2-[2-(2,4-dimethoxyphenyl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)Cc2ccc(OC)cc2OC)sc2cc(S(C)(=O)=O)ccc21.

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

The InChIKey is QIYKNIZNGOUSLK-FCQUAONHSA-N. The full InChI is InChI=1S/C22H24N2O7S2/c1-5-31-21(26)13-24-17-9-8-16(33(4,27)28)12-19(17)32-22(24)23-20(25)10-14-6-7-15(29-2)11-18(14)30-3/h6-9,11-12H,5,10,13H2,1-4H3/b23-22-.

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

ethyl 2-[2-[2-(2,4-dimethoxyphenyl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 492.58 g/mol, XLogP of 2.36, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-(2,4-dimethoxyphenyl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16912673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).