(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one

C17H23N3O2S — CID 47046182

IUPAC(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCC(C)c1nn(C)cc1/C=c1\s/c(=C\C(=O)C(C)(C)C)[nH]c1=O
InChIInChI=1S/C17H23N3O2S/c1-10(2)15-11(9-20(6)19-15)7-12-16(22)18-14(23-12)8-13(21)17(3,4)5/h7-10H,1-6H3,(H,18,22)/b12-7-,14-8-
InChIKeyYHJKNMTVIVLJGY-FFNMSDODSA-N
MW333.46 g/mol
LogP1.52
Rot. Bonds3

About (2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one

(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 47046182) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is (2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one
PubChem CID47046182
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCC(C)c1nn(C)cc1/C=c1\s/c(=C\C(=O)C(C)(C)C)[nH]c1=O
InChIInChI=1S/C17H23N3O2S/c1-10(2)15-11(9-20(6)19-15)7-12-16(22)18-14(23-12)8-13(21)17(3,4)5/h7-10H,1-6H3,(H,18,22)/b12-7-,14-8-
InChIKeyYHJKNMTVIVLJGY-FFNMSDODSA-N
XLogP1.52
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one (CID 47046182) is (2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one is CC(C)c1nn(C)cc1/C=c1\s/c(=C\C(=O)C(C)(C)C)[nH]c1=O.
What is the InChIKey of (2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is YHJKNMTVIVLJGY-FFNMSDODSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-10(2)15-11(9-20(6)19-15)7-12-16(22)18-14(23-12)8-13(21)17(3,4)5/h7-10H,1-6H3,(H,18,22)/b12-7-,14-8-.
What are the key properties of (2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one?
(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 333.46 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 47046182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).