methyl 3-methyl-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate

C24H26N4O6S2 — CID 3328466

About methyl 3-methyl-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate

methyl 3-methyl-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate (PubChem CID 3328466) has the molecular formula C24H26N4O6S2 and a molecular weight of 530.63 g/mol. Its IUPAC name is methyl 3-methyl-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-methyl-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate
• PubChem CID: 3328466
• Molecular Formula: C24H26N4O6S2
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.13
• IUPAC Name: methyl 3-methyl-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)s/c(=N\C(=O)CS(=O)(=O)CC(=O)N1CCN(c3ccccc3)CC1)n2C
• InChI: InChI=1S/C24H26N4O6S2/c1-26-19-9-8-17(23(31)34-2)14-20(19)35-24(26)25-21(29)15-36(32,33)16-22(30)28-12-10-27(11-13-28)18-6-4-3-5-7-18/h3-9,14H,10-13,15-16H2,1-2H3/b25-24-
• InChIKey: NSPPPCZSPMYPLF-IZHYLOQSSA-N
• XLogP: 1.22
• TPSA: 118.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate?

The IUPAC name of methyl 3-methyl-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate (CID 3328466) is methyl 3-methyl-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for methyl 3-methyl-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for methyl 3-methyl-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2c(c1)s/c(=N\C(=O)CS(=O)(=O)CC(=O)N1CCN(c3ccccc3)CC1)n2C.

What is the InChIKey of methyl 3-methyl-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate?

The InChIKey is NSPPPCZSPMYPLF-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H26N4O6S2/c1-26-19-9-8-17(23(31)34-2)14-20(19)35-24(26)25-21(29)15-36(32,33)16-22(30)28-12-10-27(11-13-28)18-6-4-3-5-7-18/h3-9,14H,10-13,15-16H2,1-2H3/b25-24-.

What are the key properties of methyl 3-methyl-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate?

methyl 3-methyl-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 530.63 g/mol, XLogP of 1.22, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-methyl-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 3328466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).