[2-methoxy-4-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-nitrobenzenesulfonate

C24H15F3N2O7S3 — CID 50871526

About [2-methoxy-4-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-nitrobenzenesulfonate

[2-methoxy-4-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-nitrobenzenesulfonate (PubChem CID 50871526) has the molecular formula C24H15F3N2O7S3 and a molecular weight of 596.59 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-nitrobenzenesulfonate.

Molecular Properties

• Compound Name: [2-methoxy-4-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-nitrobenzenesulfonate
• PubChem CID: 50871526
• Molecular Formula: C24H15F3N2O7S3
• Molecular Weight: 596.59 g/mol
• Exact Mass: 596.00
• IUPAC Name: [2-methoxy-4-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-nitrobenzenesulfonate
• SMILES: COc1cc(/C=C2/SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C24H15F3N2O7S3/c1-35-19-11-14(9-10-18(19)36-39(33,34)21-8-3-2-7-17(21)29(31)32)12-20-22(30)28(23(37)38-20)16-6-4-5-15(13-16)24(25,26)27/h2-13H,1H3/b20-12+
• InChIKey: GQUOVGYCRIXNPL-UDWIEESQSA-N
• XLogP: 5.80
• TPSA: 116.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.59
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-nitrobenzenesulfonate?

The IUPAC name of [2-methoxy-4-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-nitrobenzenesulfonate (CID 50871526) is [2-methoxy-4-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-nitrobenzenesulfonate.

What is the SMILES notation for [2-methoxy-4-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-nitrobenzenesulfonate?

The canonical SMILES for [2-methoxy-4-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-nitrobenzenesulfonate is COc1cc(/C=C2/SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-].

What is the InChIKey of [2-methoxy-4-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-nitrobenzenesulfonate?

The InChIKey is GQUOVGYCRIXNPL-UDWIEESQSA-N. The full InChI is InChI=1S/C24H15F3N2O7S3/c1-35-19-11-14(9-10-18(19)36-39(33,34)21-8-3-2-7-17(21)29(31)32)12-20-22(30)28(23(37)38-20)16-6-4-5-15(13-16)24(25,26)27/h2-13H,1H3/b20-12+.

What are the key properties of [2-methoxy-4-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-nitrobenzenesulfonate?

[2-methoxy-4-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-nitrobenzenesulfonate has a molecular weight of 596.59 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-nitrobenzenesulfonate is sourced from PubChem (CID 50871526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).