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

C25H27N5O8S2 — CID 4093411

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

ethyl 2-[6-nitro-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 4093411) has the molecular formula C25H27N5O8S2 and a molecular weight of 589.65 g/mol. Its IUPAC name is ethyl 2-[6-nitro-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[6-nitro-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 4093411
• Molecular Formula: C25H27N5O8S2
• Molecular Weight: 589.65 g/mol
• Exact Mass: 589.13
• IUPAC Name: ethyl 2-[6-nitro-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCN(c3ccccc3)CC2)sc2cc([N+](=O)[O-])ccc21
• InChI: InChI=1S/C25H27N5O8S2/c1-2-38-24(33)15-29-20-9-8-19(30(34)35)14-21(20)39-25(29)26-22(31)16-40(36,37)17-23(32)28-12-10-27(11-13-28)18-6-4-3-5-7-18/h3-9,14H,2,10-13,15-17H2,1H3/b26-25-
• InChIKey: NTHXMLPOPFGIDD-QPLCGJKRSA-N
• XLogP: 1.37
• TPSA: 161.49 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.65
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[6-nitro-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate (CID 4093411) is ethyl 2-[6-nitro-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for ethyl 2-[6-nitro-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCN(c3ccccc3)CC2)sc2cc([N+](=O)[O-])ccc21.

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

The InChIKey is NTHXMLPOPFGIDD-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H27N5O8S2/c1-2-38-24(33)15-29-20-9-8-19(30(34)35)14-21(20)39-25(29)26-22(31)16-40(36,37)17-23(32)28-12-10-27(11-13-28)18-6-4-3-5-7-18/h3-9,14H,2,10-13,15-17H2,1H3/b26-25-.

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

ethyl 2-[6-nitro-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 589.65 g/mol, XLogP of 1.37, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-nitro-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4093411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).