ethyl 2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate

C27H28N4O4S2 — CID 3543697

About ethyl 2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate

ethyl 2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate (PubChem CID 3543697) has the molecular formula C27H28N4O4S2 and a molecular weight of 536.68 g/mol. Its IUPAC name is ethyl 2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
• PubChem CID: 3543697
• Molecular Formula: C27H28N4O4S2
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.16
• IUPAC Name: ethyl 2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
• SMILES: C#CCn1/c(=N/C(=O)CSCC(=O)N2CCN(c3ccccc3)CC2)sc2cc(C(=O)OCC)ccc21
• InChI: InChI=1S/C27H28N4O4S2/c1-3-12-31-22-11-10-20(26(34)35-4-2)17-23(22)37-27(31)28-24(32)18-36-19-25(33)30-15-13-29(14-16-30)21-8-6-5-7-9-21/h1,5-11,17H,4,12-16,18-19H2,2H3/b28-27-
• InChIKey: UIJKEKJTYVHCPW-DQSJHHFOSA-N
• XLogP: 3.02
• TPSA: 84.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate (CID 3543697) is ethyl 2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate.

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

The canonical SMILES for ethyl 2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate is C#CCn1/c(=N/C(=O)CSCC(=O)N2CCN(c3ccccc3)CC2)sc2cc(C(=O)OCC)ccc21.

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

The InChIKey is UIJKEKJTYVHCPW-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H28N4O4S2/c1-3-12-31-22-11-10-20(26(34)35-4-2)17-23(22)37-27(31)28-24(32)18-36-19-25(33)30-15-13-29(14-16-30)21-8-6-5-7-9-21/h1,5-11,17H,4,12-16,18-19H2,2H3/b28-27-.

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

ethyl 2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 536.68 g/mol, XLogP of 3.02, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 3543697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).