ethyl 2-[[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-4,5-dimethylthiophene-3-carboxylate

C21H20N2O5S2 — CID 41473737

About ethyl 2-[[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 41473737) has the molecular formula C21H20N2O5S2 and a molecular weight of 444.53 g/mol. Its IUPAC name is ethyl 2-[[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-4,5-dimethylthiophene-3-carboxylate
• PubChem CID: 41473737
• Molecular Formula: C21H20N2O5S2
• Molecular Weight: 444.53 g/mol
• Exact Mass: 444.08
• IUPAC Name: ethyl 2-[[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-4,5-dimethylthiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(N=C2S/C(=C/C(=O)OC)C(=O)N2c2ccccc2)sc(C)c1C
• InChI: InChI=1S/C21H20N2O5S2/c1-5-28-20(26)17-12(2)13(3)29-18(17)22-21-23(14-9-7-6-8-10-14)19(25)15(30-21)11-16(24)27-4/h6-11H,5H2,1-4H3/b15-11+,22-21?
• InChIKey: UIUSDHBQLXMDJR-DYWUBUNKSA-N
• XLogP: 4.37
• TPSA: 85.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.53
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-4,5-dimethylthiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-4,5-dimethylthiophene-3-carboxylate (CID 41473737) is ethyl 2-[[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-4,5-dimethylthiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-4,5-dimethylthiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(N=C2S/C(=C/C(=O)OC)C(=O)N2c2ccccc2)sc(C)c1C.

What is the InChIKey of ethyl 2-[[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-4,5-dimethylthiophene-3-carboxylate?

The InChIKey is UIUSDHBQLXMDJR-DYWUBUNKSA-N. The full InChI is InChI=1S/C21H20N2O5S2/c1-5-28-20(26)17-12(2)13(3)29-18(17)22-21-23(14-9-7-6-8-10-14)19(25)15(30-21)11-16(24)27-4/h6-11H,5H2,1-4H3/b15-11+,22-21?.

What are the key properties of ethyl 2-[[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-4,5-dimethylthiophene-3-carboxylate?

ethyl 2-[[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 444.53 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 41473737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).