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

C18H25N3O4S2 — CID 1383514

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

ethyl 2-[[2-[(5R)-3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 1383514) has the molecular formula C18H25N3O4S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is ethyl 2-[[2-[(5R)-3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[(5R)-3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
• PubChem CID: 1383514
• Molecular Formula: C18H25N3O4S2
• Molecular Weight: 411.55 g/mol
• Exact Mass: 411.13
• IUPAC Name: ethyl 2-[[2-[(5R)-3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
• SMILES: CC/N=C1/S[C@H](CC(=O)Nc2sc(C)c(C)c2C(=O)OCC)C(=O)N1CC
• InChI: InChI=1S/C18H25N3O4S2/c1-6-19-18-21(7-2)16(23)12(27-18)9-13(22)20-15-14(17(24)25-8-3)10(4)11(5)26-15/h12H,6-9H2,1-5H3,(H,20,22)/b19-18+/t12-/m1/s1
• InChIKey: MLTSHHRQIUBSNT-ROHOOWMXSA-N
• XLogP: 3.21
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.55
LogP ≤ 5	3.21
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 2-[[2-[(5R)-3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[(5R)-3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 1383514) is ethyl 2-[[2-[(5R)-3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[2-[(5R)-3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is CC/N=C1/S[C@H](CC(=O)Nc2sc(C)c(C)c2C(=O)OCC)C(=O)N1CC.

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

The InChIKey is MLTSHHRQIUBSNT-ROHOOWMXSA-N. The full InChI is InChI=1S/C18H25N3O4S2/c1-6-19-18-21(7-2)16(23)12(27-18)9-13(22)20-15-14(17(24)25-8-3)10(4)11(5)26-15/h12H,6-9H2,1-5H3,(H,20,22)/b19-18+/t12-/m1/s1.

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

ethyl 2-[[2-[(5R)-3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 411.55 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[(5R)-3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 1383514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).