methyl 4-[5-methyl-4-oxo-2-[[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylimino]-1,3-thiazolidin-5-yl]benzoate

C20H19F3N2O3S — CID 143147073

IUPACmethyl 4-[5-methyl-4-oxo-2-[[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylimino]-1,3-thiazolidin-5-yl]benzoate
SMILESCOC(=O)c1ccc(C2(C)S/C(=N\CC3=CCCC=C3C(F)(F)F)NC2=O)cc1
InChIInChI=1S/C20H19F3N2O3S/c1-19(14-9-7-12(8-10-14)16(26)28-2)17(27)25-18(29-19)24-11-13-5-3-4-6-15(13)20(21,22)23/h5-10H,3-4,11H2,1-2H3,(H,24,25,27)
InChIKeyKMMXNSWBJDDNCK-UHFFFAOYSA-N
MW424.44 g/mol
LogP4.12
Rot. Bonds4

About methyl 4-[5-methyl-4-oxo-2-[[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylimino]-1,3-thiazolidin-5-yl]benzoate

methyl 4-[5-methyl-4-oxo-2-[[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylimino]-1,3-thiazolidin-5-yl]benzoate (PubChem CID 143147073) has the molecular formula C20H19F3N2O3S and a molecular weight of 424.44 g/mol. Its IUPAC name is methyl 4-[5-methyl-4-oxo-2-[[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylimino]-1,3-thiazolidin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-methyl-4-oxo-2-[[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylimino]-1,3-thiazolidin-5-yl]benzoate
PubChem CID143147073
Molecular FormulaC20H19F3N2O3S
Molecular Weight424.44 g/mol
Exact Mass424.11
IUPAC Namemethyl 4-[5-methyl-4-oxo-2-[[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylimino]-1,3-thiazolidin-5-yl]benzoate
SMILESCOC(=O)c1ccc(C2(C)S/C(=N\CC3=CCCC=C3C(F)(F)F)NC2=O)cc1
InChIInChI=1S/C20H19F3N2O3S/c1-19(14-9-7-12(8-10-14)16(26)28-2)17(27)25-18(29-19)24-11-13-5-3-4-6-15(13)20(21,22)23/h5-10H,3-4,11H2,1-2H3,(H,24,25,27)
InChIKeyKMMXNSWBJDDNCK-UHFFFAOYSA-N
XLogP4.12
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-methyl-4-oxo-2-[[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylimino]-1,3-thiazolidin-5-yl]benzoate?
The IUPAC name of methyl 4-[5-methyl-4-oxo-2-[[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylimino]-1,3-thiazolidin-5-yl]benzoate (CID 143147073) is methyl 4-[5-methyl-4-oxo-2-[[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylimino]-1,3-thiazolidin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[5-methyl-4-oxo-2-[[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylimino]-1,3-thiazolidin-5-yl]benzoate?
The canonical SMILES for methyl 4-[5-methyl-4-oxo-2-[[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylimino]-1,3-thiazolidin-5-yl]benzoate is COC(=O)c1ccc(C2(C)S/C(=N\CC3=CCCC=C3C(F)(F)F)NC2=O)cc1.
What is the InChIKey of methyl 4-[5-methyl-4-oxo-2-[[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylimino]-1,3-thiazolidin-5-yl]benzoate?
The InChIKey is KMMXNSWBJDDNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O3S/c1-19(14-9-7-12(8-10-14)16(26)28-2)17(27)25-18(29-19)24-11-13-5-3-4-6-15(13)20(21,22)23/h5-10H,3-4,11H2,1-2H3,(H,24,25,27).
What are the key properties of methyl 4-[5-methyl-4-oxo-2-[[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylimino]-1,3-thiazolidin-5-yl]benzoate?
methyl 4-[5-methyl-4-oxo-2-[[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylimino]-1,3-thiazolidin-5-yl]benzoate has a molecular weight of 424.44 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-methyl-4-oxo-2-[[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylimino]-1,3-thiazolidin-5-yl]benzoate is sourced from PubChem (CID 143147073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).