methyl 2-[6-ethoxy-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate

C26H30N4O7S2 — CID 3669065

About methyl 2-[6-ethoxy-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[6-ethoxy-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 3669065) has the molecular formula C26H30N4O7S2 and a molecular weight of 574.68 g/mol. Its IUPAC name is methyl 2-[6-ethoxy-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-ethoxy-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 3669065
• Molecular Formula: C26H30N4O7S2
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.16
• IUPAC Name: methyl 2-[6-ethoxy-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOc1ccc2c(c1)s/c(=N\C(=O)CS(=O)(=O)CC(=O)N1CCN(c3ccccc3)CC1)n2CC(=O)OC
• InChI: InChI=1S/C26H30N4O7S2/c1-3-37-20-9-10-21-22(15-20)38-26(30(21)16-25(33)36-2)27-23(31)17-39(34,35)18-24(32)29-13-11-28(12-14-29)19-7-5-4-6-8-19/h4-10,15H,3,11-14,16-18H2,1-2H3/b27-26-
• InChIKey: IGIUSMWYNBJDBE-RQZHXJHFSA-N
• XLogP: 1.47
• TPSA: 127.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl 2-[6-ethoxy-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate (CID 3669065) is methyl 2-[6-ethoxy-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for methyl 2-[6-ethoxy-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate is CCOc1ccc2c(c1)s/c(=N\C(=O)CS(=O)(=O)CC(=O)N1CCN(c3ccccc3)CC1)n2CC(=O)OC.

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

The InChIKey is IGIUSMWYNBJDBE-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H30N4O7S2/c1-3-37-20-9-10-21-22(15-20)38-26(30(21)16-25(33)36-2)27-23(31)17-39(34,35)18-24(32)29-13-11-28(12-14-29)19-7-5-4-6-8-19/h4-10,15H,3,11-14,16-18H2,1-2H3/b27-26-.

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

methyl 2-[6-ethoxy-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 574.68 g/mol, XLogP of 1.47, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-ethoxy-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 3669065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).