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

C22H24N2O7S2 — CID 41126978

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

methyl 2-[2-[2-(4-ethylsulfonylphenyl)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 41126978) has the molecular formula C22H24N2O7S2 and a molecular weight of 492.58 g/mol. Its IUPAC name is methyl 2-[2-[2-(4-ethylsulfonylphenyl)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[2-(4-ethylsulfonylphenyl)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 41126978
• Molecular Formula: C22H24N2O7S2
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.10
• IUPAC Name: methyl 2-[2-[2-(4-ethylsulfonylphenyl)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
• SMILES: CCS(=O)(=O)c1ccc(CC(=O)/N=c2\sc3cc(OC)c(OC)cc3n2CC(=O)OC)cc1
• InChI: InChI=1S/C22H24N2O7S2/c1-5-33(27,28)15-8-6-14(7-9-15)10-20(25)23-22-24(13-21(26)31-4)16-11-17(29-2)18(30-3)12-19(16)32-22/h6-9,11-12H,5,10,13H2,1-4H3/b23-22-
• InChIKey: OINICVCGHCYSGS-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 methyl 2-[2-[2-(4-ethylsulfonylphenyl)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[2-[2-(4-ethylsulfonylphenyl)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate (CID 41126978) is methyl 2-[2-[2-(4-ethylsulfonylphenyl)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for methyl 2-[2-[2-(4-ethylsulfonylphenyl)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate is CCS(=O)(=O)c1ccc(CC(=O)/N=c2\sc3cc(OC)c(OC)cc3n2CC(=O)OC)cc1.

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

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

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

methyl 2-[2-[2-(4-ethylsulfonylphenyl)acetyl]imino-5,6-dimethoxy-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 methyl 2-[2-[2-(4-ethylsulfonylphenyl)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41126978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).