ethyl 2-[2-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate

C25H32N4O8S2 — CID 4521571

About ethyl 2-[2-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate

ethyl 2-[2-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 4521571) has the molecular formula C25H32N4O8S2 and a molecular weight of 580.69 g/mol. Its IUPAC name is ethyl 2-[2-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
• PubChem CID: 4521571
• Molecular Formula: C25H32N4O8S2
• Molecular Weight: 580.69 g/mol
• Exact Mass: 580.17
• IUPAC Name: ethyl 2-[2-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)CSCC(=O)N2CCN(C(=O)OCC)CC2)sc2cc(C(=O)OCC)ccc21
• InChI: InChI=1S/C25H32N4O8S2/c1-4-35-22(32)14-29-18-8-7-17(23(33)36-5-2)13-19(18)39-24(29)26-20(30)15-38-16-21(31)27-9-11-28(12-10-27)25(34)37-6-3/h7-8,13H,4-6,9-12,14-16H2,1-3H3/b26-24-
• InChIKey: NNWSZPDQJGHYLO-LCUIJRPUSA-N
• XLogP: 1.90
• TPSA: 136.81 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.69
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?

The IUPAC name of ethyl 2-[2-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (CID 4521571) is ethyl 2-[2-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for ethyl 2-[2-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for ethyl 2-[2-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is CCOC(=O)Cn1/c(=N/C(=O)CSCC(=O)N2CCN(C(=O)OCC)CC2)sc2cc(C(=O)OCC)ccc21.

What is the InChIKey of ethyl 2-[2-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?

The InChIKey is NNWSZPDQJGHYLO-LCUIJRPUSA-N. The full InChI is InChI=1S/C25H32N4O8S2/c1-4-35-22(32)14-29-18-8-7-17(23(33)36-5-2)13-19(18)39-24(29)26-20(30)15-38-16-21(31)27-9-11-28(12-10-27)25(34)37-6-3/h7-8,13H,4-6,9-12,14-16H2,1-3H3/b26-24-.

What are the key properties of ethyl 2-[2-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?

ethyl 2-[2-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 580.69 g/mol, XLogP of 1.90, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4521571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).