ethyl 3-[5-[[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate

C25H22N2O4S2 — CID 5121647

About ethyl 3-[5-[[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate

ethyl 3-[5-[[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 5121647) has the molecular formula C25H22N2O4S2 and a molecular weight of 478.60 g/mol. Its IUPAC name is ethyl 3-[5-[[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[5-[[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 5121647
• Molecular Formula: C25H22N2O4S2
• Molecular Weight: 478.60 g/mol
• Exact Mass: 478.10
• IUPAC Name: ethyl 3-[5-[[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
• SMILES: CCOC(=O)c1cccc(-c2ccc(C=C3SC(=S)N(c4ccc(N(C)C)cc4)C3=O)o2)c1
• InChI: InChI=1S/C25H22N2O4S2/c1-4-30-24(29)17-7-5-6-16(14-17)21-13-12-20(31-21)15-22-23(28)27(25(32)33-22)19-10-8-18(9-11-19)26(2)3/h5-15H,4H2,1-3H3
• InChIKey: LYTGZZJXZYKUMI-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 62.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.60
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

The IUPAC name of ethyl 3-[5-[[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (CID 5121647) is ethyl 3-[5-[[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.

What is the SMILES notation for ethyl 3-[5-[[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

The canonical SMILES for ethyl 3-[5-[[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is CCOC(=O)c1cccc(-c2ccc(C=C3SC(=S)N(c4ccc(N(C)C)cc4)C3=O)o2)c1.

What is the InChIKey of ethyl 3-[5-[[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

The InChIKey is LYTGZZJXZYKUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4S2/c1-4-30-24(29)17-7-5-6-16(14-17)21-13-12-20(31-21)15-22-23(28)27(25(32)33-22)19-10-8-18(9-11-19)26(2)3/h5-15H,4H2,1-3H3.

What are the key properties of ethyl 3-[5-[[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

ethyl 3-[5-[[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 478.60 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[5-[[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 5121647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).