dimethyl 5-[5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylate

C25H19NO6S2 — CID 4516743

About dimethyl 5-[5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylate

dimethyl 5-[5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylate (PubChem CID 4516743) has the molecular formula C25H19NO6S2 and a molecular weight of 493.56 g/mol. Its IUPAC name is dimethyl 5-[5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-[5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylate
• PubChem CID: 4516743
• Molecular Formula: C25H19NO6S2
• Molecular Weight: 493.56 g/mol
• Exact Mass: 493.07
• IUPAC Name: dimethyl 5-[5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylate
• SMILES: COC(=O)c1cc(C(=O)OC)cc(-c2ccc(C=C3SC(=S)N(Cc4ccccc4)C3=O)o2)c1
• InChI: InChI=1S/C25H19NO6S2/c1-30-23(28)17-10-16(11-18(12-17)24(29)31-2)20-9-8-19(32-20)13-21-22(27)26(25(33)34-21)14-15-6-4-3-5-7-15/h3-13H,14H2,1-2H3
• InChIKey: FLNFFSZLJHOYJV-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 86.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.56
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 dimethyl 5-[5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylate?

The IUPAC name of dimethyl 5-[5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylate (CID 4516743) is dimethyl 5-[5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylate.

What is the SMILES notation for dimethyl 5-[5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylate?

The canonical SMILES for dimethyl 5-[5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(-c2ccc(C=C3SC(=S)N(Cc4ccccc4)C3=O)o2)c1.

What is the InChIKey of dimethyl 5-[5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylate?

The InChIKey is FLNFFSZLJHOYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO6S2/c1-30-23(28)17-10-16(11-18(12-17)24(29)31-2)20-9-8-19(32-20)13-21-22(27)26(25(33)34-21)14-15-6-4-3-5-7-15/h3-13H,14H2,1-2H3.

What are the key properties of dimethyl 5-[5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylate?

dimethyl 5-[5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylate has a molecular weight of 493.56 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-[5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 4516743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).