methyl (2Z)-2-[5-methyl-4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1,3-thiazolidin-2-ylidene]acetate

C16H15F3N2O4S — CID 6286321

IUPACmethyl (2Z)-2-[5-methyl-4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1,3-thiazolidin-2-ylidene]acetate
SMILESCOC(=O)/C=C1\SC(C)C(=O)N1CC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C16H15F3N2O4S/c1-9-15(24)21(13(26-9)7-14(23)25-2)8-12(22)20-11-6-4-3-5-10(11)16(17,18)19/h3-7,9H,8H2,1-2H3,(H,20,22)/b13-7-
InChIKeyMRDYYXPWIWSRCA-QPEQYQDCSA-N
MW388.37 g/mol
LogP2.62
Rot. Bonds4

About methyl (2Z)-2-[5-methyl-4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1,3-thiazolidin-2-ylidene]acetate

methyl (2Z)-2-[5-methyl-4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 6286321) has the molecular formula C16H15F3N2O4S and a molecular weight of 388.37 g/mol. Its IUPAC name is methyl (2Z)-2-[5-methyl-4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[5-methyl-4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1,3-thiazolidin-2-ylidene]acetate
PubChem CID6286321
Molecular FormulaC16H15F3N2O4S
Molecular Weight388.37 g/mol
Exact Mass388.07
IUPAC Namemethyl (2Z)-2-[5-methyl-4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1,3-thiazolidin-2-ylidene]acetate
SMILESCOC(=O)/C=C1\SC(C)C(=O)N1CC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C16H15F3N2O4S/c1-9-15(24)21(13(26-9)7-14(23)25-2)8-12(22)20-11-6-4-3-5-10(11)16(17,18)19/h3-7,9H,8H2,1-2H3,(H,20,22)/b13-7-
InChIKeyMRDYYXPWIWSRCA-QPEQYQDCSA-N
XLogP2.62
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[5-methyl-4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[5-methyl-4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1,3-thiazolidin-2-ylidene]acetate (CID 6286321) is methyl (2Z)-2-[5-methyl-4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[5-methyl-4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[5-methyl-4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1,3-thiazolidin-2-ylidene]acetate is COC(=O)/C=C1\SC(C)C(=O)N1CC(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of methyl (2Z)-2-[5-methyl-4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is MRDYYXPWIWSRCA-QPEQYQDCSA-N. The full InChI is InChI=1S/C16H15F3N2O4S/c1-9-15(24)21(13(26-9)7-14(23)25-2)8-12(22)20-11-6-4-3-5-10(11)16(17,18)19/h3-7,9H,8H2,1-2H3,(H,20,22)/b13-7-.
What are the key properties of methyl (2Z)-2-[5-methyl-4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1,3-thiazolidin-2-ylidene]acetate?
methyl (2Z)-2-[5-methyl-4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 388.37 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[5-methyl-4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 6286321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).