ethyl 5-ethyl-2-[[2-[(5S)-3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]thiophene-3-carboxylate

C18H25N3O4S2 — CID 1236141

About ethyl 5-ethyl-2-[[2-[(5S)-3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]thiophene-3-carboxylate

ethyl 5-ethyl-2-[[2-[(5S)-3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 1236141) has the molecular formula C18H25N3O4S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is ethyl 5-ethyl-2-[[2-[(5S)-3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-ethyl-2-[[2-[(5S)-3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 1236141
• Molecular Formula: C18H25N3O4S2
• Molecular Weight: 411.55 g/mol
• Exact Mass: 411.13
• IUPAC Name: ethyl 5-ethyl-2-[[2-[(5S)-3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]thiophene-3-carboxylate
• SMILES: CC/N=C1\S[C@@H](CC(=O)Nc2sc(CC)cc2C(=O)OCC)C(=O)N1CC
• InChI: InChI=1S/C18H25N3O4S2/c1-5-11-9-12(17(24)25-8-4)15(26-11)20-14(22)10-13-16(23)21(7-3)18(27-13)19-6-2/h9,13H,5-8,10H2,1-4H3,(H,20,22)/b19-18-/t13-/m0/s1
• InChIKey: OCWRXQZWNLASDN-UNQMGURYSA-N
• XLogP: 3.16
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.55
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-2-[[2-[(5S)-3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]thiophene-3-carboxylate?

The IUPAC name of ethyl 5-ethyl-2-[[2-[(5S)-3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]thiophene-3-carboxylate (CID 1236141) is ethyl 5-ethyl-2-[[2-[(5S)-3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 5-ethyl-2-[[2-[(5S)-3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]thiophene-3-carboxylate?

The canonical SMILES for ethyl 5-ethyl-2-[[2-[(5S)-3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]thiophene-3-carboxylate is CC/N=C1\S[C@@H](CC(=O)Nc2sc(CC)cc2C(=O)OCC)C(=O)N1CC.

What is the InChIKey of ethyl 5-ethyl-2-[[2-[(5S)-3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]thiophene-3-carboxylate?

The InChIKey is OCWRXQZWNLASDN-UNQMGURYSA-N. The full InChI is InChI=1S/C18H25N3O4S2/c1-5-11-9-12(17(24)25-8-4)15(26-11)20-14(22)10-13-16(23)21(7-3)18(27-13)19-6-2/h9,13H,5-8,10H2,1-4H3,(H,20,22)/b19-18-/t13-/m0/s1.

What are the key properties of ethyl 5-ethyl-2-[[2-[(5S)-3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]thiophene-3-carboxylate?

ethyl 5-ethyl-2-[[2-[(5S)-3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 411.55 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-ethyl-2-[[2-[(5S)-3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 1236141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).