ethyl 2-hydroxy-5-[3-[(Z)-[3-(4-hydroxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate

C25H22N2O5S2 — CID 46851913

About ethyl 2-hydroxy-5-[3-[(Z)-[3-(4-hydroxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate

ethyl 2-hydroxy-5-[3-[(Z)-[3-(4-hydroxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 46851913) has the molecular formula C25H22N2O5S2 and a molecular weight of 494.59 g/mol. Its IUPAC name is ethyl 2-hydroxy-5-[3-[(Z)-[3-(4-hydroxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 2-hydroxy-5-[3-[(Z)-[3-(4-hydroxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
• PubChem CID: 46851913
• Molecular Formula: C25H22N2O5S2
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.10
• IUPAC Name: ethyl 2-hydroxy-5-[3-[(Z)-[3-(4-hydroxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
• SMILES: CCOC(=O)c1cc(-n2c(C)cc(/C=C3\SC(=S)N(c4ccc(O)cc4)C3=O)c2C)ccc1O
• InChI: InChI=1S/C25H22N2O5S2/c1-4-32-24(31)20-13-18(7-10-21(20)29)26-14(2)11-16(15(26)3)12-22-23(30)27(25(33)34-22)17-5-8-19(28)9-6-17/h5-13,28-29H,4H2,1-3H3/b22-12-
• InChIKey: AEXWCZDWMHLJEB-UUYOSTAYSA-N
• XLogP: 5.09
• TPSA: 92.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', '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-hydroxy-5-[3-[(Z)-[3-(4-hydroxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?

The IUPAC name of ethyl 2-hydroxy-5-[3-[(Z)-[3-(4-hydroxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 46851913) is ethyl 2-hydroxy-5-[3-[(Z)-[3-(4-hydroxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate.

What is the SMILES notation for ethyl 2-hydroxy-5-[3-[(Z)-[3-(4-hydroxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?

The canonical SMILES for ethyl 2-hydroxy-5-[3-[(Z)-[3-(4-hydroxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate is CCOC(=O)c1cc(-n2c(C)cc(/C=C3\SC(=S)N(c4ccc(O)cc4)C3=O)c2C)ccc1O.

What is the InChIKey of ethyl 2-hydroxy-5-[3-[(Z)-[3-(4-hydroxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?

The InChIKey is AEXWCZDWMHLJEB-UUYOSTAYSA-N. The full InChI is InChI=1S/C25H22N2O5S2/c1-4-32-24(31)20-13-18(7-10-21(20)29)26-14(2)11-16(15(26)3)12-22-23(30)27(25(33)34-22)17-5-8-19(28)9-6-17/h5-13,28-29H,4H2,1-3H3/b22-12-.

What are the key properties of ethyl 2-hydroxy-5-[3-[(Z)-[3-(4-hydroxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?

ethyl 2-hydroxy-5-[3-[(Z)-[3-(4-hydroxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 494.59 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-hydroxy-5-[3-[(Z)-[3-(4-hydroxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 46851913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).