ethyl 2-[2-(1,3-benzodioxol-5-yl)acetyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate

C20H18N2O5S — CID 41107961

About ethyl 2-[2-(1,3-benzodioxol-5-yl)acetyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate

ethyl 2-[2-(1,3-benzodioxol-5-yl)acetyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate (PubChem CID 41107961) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is ethyl 2-[2-(1,3-benzodioxol-5-yl)acetyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-(1,3-benzodioxol-5-yl)acetyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate
• PubChem CID: 41107961
• Molecular Formula: C20H18N2O5S
• Molecular Weight: 398.44 g/mol
• Exact Mass: 398.09
• IUPAC Name: ethyl 2-[2-(1,3-benzodioxol-5-yl)acetyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate
• SMILES: CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)Cc1ccc3c(c1)OCO3)n2C
• InChI: InChI=1S/C20H18N2O5S/c1-3-25-19(24)13-5-6-14-17(10-13)28-20(22(14)2)21-18(23)9-12-4-7-15-16(8-12)27-11-26-15/h4-8,10H,3,9,11H2,1-2H3/b21-20-
• InChIKey: UALZDHKKZAXKAS-MRCUWXFGSA-N
• XLogP: 2.82
• TPSA: 79.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.44
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(1,3-benzodioxol-5-yl)acetyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate?

The IUPAC name of ethyl 2-[2-(1,3-benzodioxol-5-yl)acetyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate (CID 41107961) is ethyl 2-[2-(1,3-benzodioxol-5-yl)acetyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for ethyl 2-[2-(1,3-benzodioxol-5-yl)acetyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for ethyl 2-[2-(1,3-benzodioxol-5-yl)acetyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)Cc1ccc3c(c1)OCO3)n2C.

What is the InChIKey of ethyl 2-[2-(1,3-benzodioxol-5-yl)acetyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate?

The InChIKey is UALZDHKKZAXKAS-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H18N2O5S/c1-3-25-19(24)13-5-6-14-17(10-13)28-20(22(14)2)21-18(23)9-12-4-7-15-16(8-12)27-11-26-15/h4-8,10H,3,9,11H2,1-2H3/b21-20-.

What are the key properties of ethyl 2-[2-(1,3-benzodioxol-5-yl)acetyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate?

ethyl 2-[2-(1,3-benzodioxol-5-yl)acetyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 398.44 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-(1,3-benzodioxol-5-yl)acetyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 41107961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).