ethyl 2-[2-bromo-4-[(Z)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate

C21H21BrN2O5S2 — CID 126203623

About ethyl 2-[2-bromo-4-[(Z)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate

ethyl 2-[2-bromo-4-[(Z)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate (PubChem CID 126203623) has the molecular formula C21H21BrN2O5S2 and a molecular weight of 525.45 g/mol. Its IUPAC name is ethyl 2-[2-bromo-4-[(Z)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-bromo-4-[(Z)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate
• PubChem CID: 126203623
• Molecular Formula: C21H21BrN2O5S2
• Molecular Weight: 525.45 g/mol
• Exact Mass: 524.01
• IUPAC Name: ethyl 2-[2-bromo-4-[(Z)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate
• SMILES: CCOC(=O)COc1c(Br)cc(/C=C2\SC(=S)N(n3c(C)ccc3C)C2=O)cc1OC
• InChI: InChI=1S/C21H21BrN2O5S2/c1-5-28-18(25)11-29-19-15(22)8-14(9-16(19)27-4)10-17-20(26)24(21(30)31-17)23-12(2)6-7-13(23)3/h6-10H,5,11H2,1-4H3/b17-10-
• InChIKey: DMTONURHWHOFIK-YVLHZVERSA-N
• XLogP: 4.36
• TPSA: 70.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.45
LogP ≤ 5	4.36
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 ethyl 2-[2-bromo-4-[(Z)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate?

The IUPAC name of ethyl 2-[2-bromo-4-[(Z)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate (CID 126203623) is ethyl 2-[2-bromo-4-[(Z)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate.

What is the SMILES notation for ethyl 2-[2-bromo-4-[(Z)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate?

The canonical SMILES for ethyl 2-[2-bromo-4-[(Z)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate is CCOC(=O)COc1c(Br)cc(/C=C2\SC(=S)N(n3c(C)ccc3C)C2=O)cc1OC.

What is the InChIKey of ethyl 2-[2-bromo-4-[(Z)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate?

The InChIKey is DMTONURHWHOFIK-YVLHZVERSA-N. The full InChI is InChI=1S/C21H21BrN2O5S2/c1-5-28-18(25)11-29-19-15(22)8-14(9-16(19)27-4)10-17-20(26)24(21(30)31-17)23-12(2)6-7-13(23)3/h6-10H,5,11H2,1-4H3/b17-10-.

What are the key properties of ethyl 2-[2-bromo-4-[(Z)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate?

ethyl 2-[2-bromo-4-[(Z)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate has a molecular weight of 525.45 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-bromo-4-[(Z)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate is sourced from PubChem (CID 126203623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).