ethyl 2-[4-[(E)-[3-[3-[(4-fluorophenyl)carbamoyl]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate

C28H22FIN2O6S2 — CID 126112883

About ethyl 2-[4-[(E)-[3-[3-[(4-fluorophenyl)carbamoyl]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate

ethyl 2-[4-[(E)-[3-[3-[(4-fluorophenyl)carbamoyl]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate (PubChem CID 126112883) has the molecular formula C28H22FIN2O6S2 and a molecular weight of 692.53 g/mol. Its IUPAC name is ethyl 2-[4-[(E)-[3-[3-[(4-fluorophenyl)carbamoyl]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(E)-[3-[3-[(4-fluorophenyl)carbamoyl]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
• PubChem CID: 126112883
• Molecular Formula: C28H22FIN2O6S2
• Molecular Weight: 692.53 g/mol
• Exact Mass: 691.99
• IUPAC Name: ethyl 2-[4-[(E)-[3-[3-[(4-fluorophenyl)carbamoyl]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
• SMILES: CCOC(=O)COc1c(I)cc(/C=C2/SC(=S)N(c3cccc(C(=O)Nc4ccc(F)cc4)c3)C2=O)cc1OC
• InChI: InChI=1S/C28H22FIN2O6S2/c1-3-37-24(33)15-38-25-21(30)11-16(12-22(25)36-2)13-23-27(35)32(28(39)40-23)20-6-4-5-17(14-20)26(34)31-19-9-7-18(29)8-10-19/h4-14H,3,15H2,1-2H3,(H,31,34)/b23-13+
• InChIKey: MPYOELIPENQZPT-YDZHTSKRSA-N
• XLogP: 6.04
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.53
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[3-[(4-fluorophenyl)carbamoyl]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate?

The IUPAC name of ethyl 2-[4-[(E)-[3-[3-[(4-fluorophenyl)carbamoyl]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate (CID 126112883) is ethyl 2-[4-[(E)-[3-[3-[(4-fluorophenyl)carbamoyl]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate.

What is the SMILES notation for ethyl 2-[4-[(E)-[3-[3-[(4-fluorophenyl)carbamoyl]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate?

The canonical SMILES for ethyl 2-[4-[(E)-[3-[3-[(4-fluorophenyl)carbamoyl]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate is CCOC(=O)COc1c(I)cc(/C=C2/SC(=S)N(c3cccc(C(=O)Nc4ccc(F)cc4)c3)C2=O)cc1OC.

What is the InChIKey of ethyl 2-[4-[(E)-[3-[3-[(4-fluorophenyl)carbamoyl]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate?

The InChIKey is MPYOELIPENQZPT-YDZHTSKRSA-N. The full InChI is InChI=1S/C28H22FIN2O6S2/c1-3-37-24(33)15-38-25-21(30)11-16(12-22(25)36-2)13-23-27(35)32(28(39)40-23)20-6-4-5-17(14-20)26(34)31-19-9-7-18(29)8-10-19/h4-14H,3,15H2,1-2H3,(H,31,34)/b23-13+.

What are the key properties of ethyl 2-[4-[(E)-[3-[3-[(4-fluorophenyl)carbamoyl]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate?

ethyl 2-[4-[(E)-[3-[3-[(4-fluorophenyl)carbamoyl]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate has a molecular weight of 692.53 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(E)-[3-[3-[(4-fluorophenyl)carbamoyl]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate is sourced from PubChem (CID 126112883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).