ethyl 2-[4-[(E)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

C20H20N2O4S2 — CID 1494132

About ethyl 2-[4-[(E)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

ethyl 2-[4-[(E)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 1494132) has the molecular formula C20H20N2O4S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is ethyl 2-[4-[(E)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(E)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• PubChem CID: 1494132
• Molecular Formula: C20H20N2O4S2
• Molecular Weight: 416.52 g/mol
• Exact Mass: 416.09
• IUPAC Name: ethyl 2-[4-[(E)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(/C=C2/SC(=S)N(n3c(C)ccc3C)C2=O)cc1
• InChI: InChI=1S/C20H20N2O4S2/c1-4-25-18(23)12-26-16-9-7-15(8-10-16)11-17-19(24)22(20(27)28-17)21-13(2)5-6-14(21)3/h5-11H,4,12H2,1-3H3/b17-11+
• InChIKey: RCQAIDZTLFJKGR-GZTJUZNOSA-N
• XLogP: 3.58
• TPSA: 60.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.52
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 ethyl 2-[4-[(E)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[4-[(E)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 1494132) is ethyl 2-[4-[(E)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[4-[(E)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[4-[(E)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is CCOC(=O)COc1ccc(/C=C2/SC(=S)N(n3c(C)ccc3C)C2=O)cc1.

What is the InChIKey of ethyl 2-[4-[(E)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The InChIKey is RCQAIDZTLFJKGR-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H20N2O4S2/c1-4-25-18(23)12-26-16-9-7-15(8-10-16)11-17-19(24)22(20(27)28-17)21-13(2)5-6-14(21)3/h5-11H,4,12H2,1-3H3/b17-11+.

What are the key properties of ethyl 2-[4-[(E)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

ethyl 2-[4-[(E)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 416.52 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(E)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 1494132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).