methyl 2-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-[(4-methylimino-2-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate

C22H16F6N2O4S — CID 137092047

About methyl 2-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-[(4-methylimino-2-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate

methyl 2-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-[(4-methylimino-2-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate (PubChem CID 137092047) has the molecular formula C22H16F6N2O4S and a molecular weight of 518.44 g/mol. Its IUPAC name is methyl 2-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-[(4-methylimino-2-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-[(4-methylimino-2-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate
• PubChem CID: 137092047
• Molecular Formula: C22H16F6N2O4S
• Molecular Weight: 518.44 g/mol
• Exact Mass: 518.07
• IUPAC Name: methyl 2-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-[(4-methylimino-2-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate
• SMILES: C/N=C1\NC(=O)SC1=Cc1ccc(OCc2ccc(C(F)(F)F)cc2C(F)(F)F)c(C(=O)OC)c1
• InChI: InChI=1S/C22H16F6N2O4S/c1-29-18-17(35-20(32)30-18)8-11-3-6-16(14(7-11)19(31)33-2)34-10-12-4-5-13(21(23,24)25)9-15(12)22(26,27)28/h3-9H,10H2,1-2H3,(H,29,30,32)
• InChIKey: HUGSIYBVKORFMV-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 76.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.44
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-[(4-methylimino-2-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate (CID 137092047) is methyl 2-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-[(4-methylimino-2-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate.

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

The canonical SMILES for methyl 2-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-[(4-methylimino-2-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate is C/N=C1\NC(=O)SC1=Cc1ccc(OCc2ccc(C(F)(F)F)cc2C(F)(F)F)c(C(=O)OC)c1.

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

The InChIKey is HUGSIYBVKORFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6N2O4S/c1-29-18-17(35-20(32)30-18)8-11-3-6-16(14(7-11)19(31)33-2)34-10-12-4-5-13(21(23,24)25)9-15(12)22(26,27)28/h3-9H,10H2,1-2H3,(H,29,30,32).

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

methyl 2-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-[(4-methylimino-2-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate has a molecular weight of 518.44 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-[(4-methylimino-2-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate is sourced from PubChem (CID 137092047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).