ethyl 2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate

C23H24N2O6S — CID 16848339

About ethyl 2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate

ethyl 2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 16848339) has the molecular formula C23H24N2O6S and a molecular weight of 456.52 g/mol. Its IUPAC name is ethyl 2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
• PubChem CID: 16848339
• Molecular Formula: C23H24N2O6S
• Molecular Weight: 456.52 g/mol
• Exact Mass: 456.14
• IUPAC Name: ethyl 2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
• SMILES: CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)Cc1ccc(OC)c(C)c1)n2CC(=O)OC
• InChI: InChI=1S/C23H24N2O6S/c1-5-31-22(28)16-7-8-17-19(12-16)32-23(25(17)13-21(27)30-4)24-20(26)11-15-6-9-18(29-3)14(2)10-15/h6-10,12H,5,11,13H2,1-4H3/b24-23-
• InChIKey: PBUSRFFIGGFNCY-VHXPQNKSSA-N
• XLogP: 3.04
• TPSA: 96.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.52
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?

The IUPAC name of ethyl 2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (CID 16848339) is ethyl 2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for ethyl 2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for ethyl 2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)Cc1ccc(OC)c(C)c1)n2CC(=O)OC.

What is the InChIKey of ethyl 2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?

The InChIKey is PBUSRFFIGGFNCY-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H24N2O6S/c1-5-31-22(28)16-7-8-17-19(12-16)32-23(25(17)13-21(27)30-4)24-20(26)11-15-6-9-18(29-3)14(2)10-15/h6-10,12H,5,11,13H2,1-4H3/b24-23-.

What are the key properties of ethyl 2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?

ethyl 2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 456.52 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 16848339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).