ethyl 5-[2-[1-(2,3-dithiophen-2-ylprop-2-enoyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate

C25H23N3O4S3 — CID 3778100

About ethyl 5-[2-[1-(2,3-dithiophen-2-ylprop-2-enoyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate

ethyl 5-[2-[1-(2,3-dithiophen-2-ylprop-2-enoyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate (PubChem CID 3778100) has the molecular formula C25H23N3O4S3 and a molecular weight of 525.68 g/mol. Its IUPAC name is ethyl 5-[2-[1-(2,3-dithiophen-2-ylprop-2-enoyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[2-[1-(2,3-dithiophen-2-ylprop-2-enoyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
• PubChem CID: 3778100
• Molecular Formula: C25H23N3O4S3
• Molecular Weight: 525.68 g/mol
• Exact Mass: 525.09
• IUPAC Name: ethyl 5-[2-[1-(2,3-dithiophen-2-ylprop-2-enoyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
• SMILES: CCOC(=O)c1cc(-c2csc(C3CCN(C(=O)C(=Cc4cccs4)c4cccs4)CC3)n2)on1
• InChI: InChI=1S/C25H23N3O4S3/c1-2-31-25(30)19-14-21(32-27-19)20-15-35-23(26-20)16-7-9-28(10-8-16)24(29)18(22-6-4-12-34-22)13-17-5-3-11-33-17/h3-6,11-16H,2,7-10H2,1H3
• InChIKey: IYABYTRIEKLJBG-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 85.53 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.68
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[1-(2,3-dithiophen-2-ylprop-2-enoyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate?

The IUPAC name of ethyl 5-[2-[1-(2,3-dithiophen-2-ylprop-2-enoyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate (CID 3778100) is ethyl 5-[2-[1-(2,3-dithiophen-2-ylprop-2-enoyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate.

What is the SMILES notation for ethyl 5-[2-[1-(2,3-dithiophen-2-ylprop-2-enoyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate?

The canonical SMILES for ethyl 5-[2-[1-(2,3-dithiophen-2-ylprop-2-enoyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(-c2csc(C3CCN(C(=O)C(=Cc4cccs4)c4cccs4)CC3)n2)on1.

What is the InChIKey of ethyl 5-[2-[1-(2,3-dithiophen-2-ylprop-2-enoyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate?

The InChIKey is IYABYTRIEKLJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S3/c1-2-31-25(30)19-14-21(32-27-19)20-15-35-23(26-20)16-7-9-28(10-8-16)24(29)18(22-6-4-12-34-22)13-17-5-3-11-33-17/h3-6,11-16H,2,7-10H2,1H3.

What are the key properties of ethyl 5-[2-[1-(2,3-dithiophen-2-ylprop-2-enoyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate?

ethyl 5-[2-[1-(2,3-dithiophen-2-ylprop-2-enoyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate has a molecular weight of 525.68 g/mol, XLogP of 6.04, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[2-[1-(2,3-dithiophen-2-ylprop-2-enoyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 3778100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).