(2Z,5Z)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-2-[2-(furan-2-yl)-2-oxoethylidene]-1,3-thiazolidin-4-one

C21H16FN3O3S — CID 9034839

IUPAC(2Z,5Z)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-2-[2-(furan-2-yl)-2-oxoethylidene]-1,3-thiazolidin-4-one
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1/C=c1\s/c(=C\C(=O)c2ccco2)[nH]c1=O
InChIInChI=1S/C21H16FN3O3S/c1-12-16(13(2)25(24-12)15-7-5-14(22)6-8-15)10-19-21(27)23-20(29-19)11-17(26)18-4-3-9-28-18/h3-11H,1-2H3,(H,23,27)/b19-10-,20-11-
InChIKeyPDJQWWFWSXDOSW-PZRYXVKFSA-N
MW409.44 g/mol
LogP2.46
Rot. Bonds4

About (2Z,5Z)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-2-[2-(furan-2-yl)-2-oxoethylidene]-1,3-thiazolidin-4-one

(2Z,5Z)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-2-[2-(furan-2-yl)-2-oxoethylidene]-1,3-thiazolidin-4-one (PubChem CID 9034839) has the molecular formula C21H16FN3O3S and a molecular weight of 409.44 g/mol. Its IUPAC name is (2Z,5Z)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-2-[2-(furan-2-yl)-2-oxoethylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z,5Z)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-2-[2-(furan-2-yl)-2-oxoethylidene]-1,3-thiazolidin-4-one
PubChem CID9034839
Molecular FormulaC21H16FN3O3S
Molecular Weight409.44 g/mol
Exact Mass409.09
IUPAC Name(2Z,5Z)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-2-[2-(furan-2-yl)-2-oxoethylidene]-1,3-thiazolidin-4-one
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1/C=c1\s/c(=C\C(=O)c2ccco2)[nH]c1=O
InChIInChI=1S/C21H16FN3O3S/c1-12-16(13(2)25(24-12)15-7-5-14(22)6-8-15)10-19-21(27)23-20(29-19)11-17(26)18-4-3-9-28-18/h3-11H,1-2H3,(H,23,27)/b19-10-,20-11-
InChIKeyPDJQWWFWSXDOSW-PZRYXVKFSA-N
XLogP2.46
TPSA80.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2Z,5Z)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-2-[2-(furan-2-yl)-2-oxoethylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z,5Z)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-2-[2-(furan-2-yl)-2-oxoethylidene]-1,3-thiazolidin-4-one (CID 9034839) is (2Z,5Z)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-2-[2-(furan-2-yl)-2-oxoethylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z,5Z)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-2-[2-(furan-2-yl)-2-oxoethylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z,5Z)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-2-[2-(furan-2-yl)-2-oxoethylidene]-1,3-thiazolidin-4-one is Cc1nn(-c2ccc(F)cc2)c(C)c1/C=c1\s/c(=C\C(=O)c2ccco2)[nH]c1=O.
What is the InChIKey of (2Z,5Z)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-2-[2-(furan-2-yl)-2-oxoethylidene]-1,3-thiazolidin-4-one?
The InChIKey is PDJQWWFWSXDOSW-PZRYXVKFSA-N. The full InChI is InChI=1S/C21H16FN3O3S/c1-12-16(13(2)25(24-12)15-7-5-14(22)6-8-15)10-19-21(27)23-20(29-19)11-17(26)18-4-3-9-28-18/h3-11H,1-2H3,(H,23,27)/b19-10-,20-11-.
What are the key properties of (2Z,5Z)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-2-[2-(furan-2-yl)-2-oxoethylidene]-1,3-thiazolidin-4-one?
(2Z,5Z)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-2-[2-(furan-2-yl)-2-oxoethylidene]-1,3-thiazolidin-4-one has a molecular weight of 409.44 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5Z)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-2-[2-(furan-2-yl)-2-oxoethylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 9034839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).