ethyl 5-[(E)-[(2Z)-2-[2-(furan-2-yl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1H-pyrazole-3-carboxylate

C16H13N3O5S — CID 166359546

IUPACethyl 5-[(E)-[(2Z)-2-[2-(furan-2-yl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(/C=c2/s/c(=C\C(=O)c3ccco3)[nH]c2=O)[nH]n1
InChIInChI=1S/C16H13N3O5S/c1-2-23-16(22)10-6-9(18-19-10)7-13-15(21)17-14(25-13)8-11(20)12-4-3-5-24-12/h3-8H,2H2,1H3,(H,17,21)(H,18,19)/b13-7+,14-8-
InChIKeyNPFIITCUEZFWOJ-GUZOQHLSSA-N
MW359.36 g/mol
LogP0.42
Rot. Bonds5

About ethyl 5-[(E)-[(2Z)-2-[2-(furan-2-yl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1H-pyrazole-3-carboxylate

ethyl 5-[(E)-[(2Z)-2-[2-(furan-2-yl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1H-pyrazole-3-carboxylate (PubChem CID 166359546) has the molecular formula C16H13N3O5S and a molecular weight of 359.36 g/mol. Its IUPAC name is ethyl 5-[(E)-[(2Z)-2-[2-(furan-2-yl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(E)-[(2Z)-2-[2-(furan-2-yl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1H-pyrazole-3-carboxylate
PubChem CID166359546
Molecular FormulaC16H13N3O5S
Molecular Weight359.36 g/mol
Exact Mass359.06
IUPAC Nameethyl 5-[(E)-[(2Z)-2-[2-(furan-2-yl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(/C=c2/s/c(=C\C(=O)c3ccco3)[nH]c2=O)[nH]n1
InChIInChI=1S/C16H13N3O5S/c1-2-23-16(22)10-6-9(18-19-10)7-13-15(21)17-14(25-13)8-11(20)12-4-3-5-24-12/h3-8H,2H2,1H3,(H,17,21)(H,18,19)/b13-7+,14-8-
InChIKeyNPFIITCUEZFWOJ-GUZOQHLSSA-N
XLogP0.42
TPSA118.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(E)-[(2Z)-2-[2-(furan-2-yl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[(E)-[(2Z)-2-[2-(furan-2-yl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1H-pyrazole-3-carboxylate (CID 166359546) is ethyl 5-[(E)-[(2Z)-2-[2-(furan-2-yl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(E)-[(2Z)-2-[2-(furan-2-yl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(E)-[(2Z)-2-[2-(furan-2-yl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1H-pyrazole-3-carboxylate is CCOC(=O)c1cc(/C=c2/s/c(=C\C(=O)c3ccco3)[nH]c2=O)[nH]n1.
What is the InChIKey of ethyl 5-[(E)-[(2Z)-2-[2-(furan-2-yl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1H-pyrazole-3-carboxylate?
The InChIKey is NPFIITCUEZFWOJ-GUZOQHLSSA-N. The full InChI is InChI=1S/C16H13N3O5S/c1-2-23-16(22)10-6-9(18-19-10)7-13-15(21)17-14(25-13)8-11(20)12-4-3-5-24-12/h3-8H,2H2,1H3,(H,17,21)(H,18,19)/b13-7+,14-8-.
What are the key properties of ethyl 5-[(E)-[(2Z)-2-[2-(furan-2-yl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1H-pyrazole-3-carboxylate?
ethyl 5-[(E)-[(2Z)-2-[2-(furan-2-yl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1H-pyrazole-3-carboxylate has a molecular weight of 359.36 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E)-[(2Z)-2-[2-(furan-2-yl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 166359546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).