ethyl (2Z)-2-[(5E)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

C24H23FN2O4S2 — CID 2454113

IUPACethyl (2Z)-2-[(5E)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=c1\s/c(=C/c2ccc(SC)cc2)c(=O)n1CC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C24H23FN2O4S2/c1-3-31-23(29)13-22-27(15-21(28)26-14-17-4-8-18(25)9-5-17)24(30)20(33-22)12-16-6-10-19(32-2)11-7-16/h4-13H,3,14-15H2,1-2H3,(H,26,28)/b20-12+,22-13-
InChIKeyILIHSSUUPFXLMG-AVJMSUBASA-N
MW486.59 g/mol
LogP2.26
Rot. Bonds8

About ethyl (2Z)-2-[(5E)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

ethyl (2Z)-2-[(5E)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 2454113) has the molecular formula C24H23FN2O4S2 and a molecular weight of 486.59 g/mol. Its IUPAC name is ethyl (2Z)-2-[(5E)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(5E)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
PubChem CID2454113
Molecular FormulaC24H23FN2O4S2
Molecular Weight486.59 g/mol
Exact Mass486.11
IUPAC Nameethyl (2Z)-2-[(5E)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=c1\s/c(=C/c2ccc(SC)cc2)c(=O)n1CC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C24H23FN2O4S2/c1-3-31-23(29)13-22-27(15-21(28)26-14-17-4-8-18(25)9-5-17)24(30)20(33-22)12-16-6-10-19(32-2)11-7-16/h4-13H,3,14-15H2,1-2H3,(H,26,28)/b20-12+,22-13-
InChIKeyILIHSSUUPFXLMG-AVJMSUBASA-N
XLogP2.26
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (2Z)-2-[(5E)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(5E)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[(5E)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 2454113) is ethyl (2Z)-2-[(5E)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[(5E)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[(5E)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C=c1\s/c(=C/c2ccc(SC)cc2)c(=O)n1CC(=O)NCc1ccc(F)cc1.
What is the InChIKey of ethyl (2Z)-2-[(5E)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is ILIHSSUUPFXLMG-AVJMSUBASA-N. The full InChI is InChI=1S/C24H23FN2O4S2/c1-3-31-23(29)13-22-27(15-21(28)26-14-17-4-8-18(25)9-5-17)24(30)20(33-22)12-16-6-10-19(32-2)11-7-16/h4-13H,3,14-15H2,1-2H3,(H,26,28)/b20-12+,22-13-.
What are the key properties of ethyl (2Z)-2-[(5E)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
ethyl (2Z)-2-[(5E)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 486.59 g/mol, XLogP of 2.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(5E)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 2454113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).