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

C25H28N4O6S2 — CID 5103310

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

ethyl 3-methyl-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate (PubChem CID 5103310) has the molecular formula C25H28N4O6S2 and a molecular weight of 544.66 g/mol. Its IUPAC name is ethyl 3-methyl-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-methyl-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate
• PubChem CID: 5103310
• Molecular Formula: C25H28N4O6S2
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.15
• IUPAC Name: ethyl 3-methyl-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate
• SMILES: CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)CS(=O)(=O)CC(=O)N1CCN(c3ccccc3)CC1)n2C
• InChI: InChI=1S/C25H28N4O6S2/c1-3-35-24(32)18-9-10-20-21(15-18)36-25(27(20)2)26-22(30)16-37(33,34)17-23(31)29-13-11-28(12-14-29)19-7-5-4-6-8-19/h4-10,15H,3,11-14,16-17H2,1-2H3/b26-25-
• InChIKey: IEEMVFWCQACAIZ-QPLCGJKRSA-N
• XLogP: 1.61
• TPSA: 118.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 3-methyl-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate (CID 5103310) is ethyl 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 ethyl 3-methyl-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate?

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

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

The InChIKey is IEEMVFWCQACAIZ-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H28N4O6S2/c1-3-35-24(32)18-9-10-20-21(15-18)36-25(27(20)2)26-22(30)16-37(33,34)17-23(31)29-13-11-28(12-14-29)19-7-5-4-6-8-19/h4-10,15H,3,11-14,16-17H2,1-2H3/b26-25-.

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

ethyl 3-methyl-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 544.66 g/mol, XLogP of 1.61, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-methyl-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 5103310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).