(2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(1-phenylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one

C19H19N3O2S — CID 27818691

IUPAC(2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(1-phenylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCC(C)(C)C(=O)/C=c1\[nH]c(=O)/c(=C\c2cnn(-c3ccccc3)c2)s1
InChIInChI=1S/C19H19N3O2S/c1-19(2,3)16(23)10-17-21-18(24)15(25-17)9-13-11-20-22(12-13)14-7-5-4-6-8-14/h4-12H,1-3H3,(H,21,24)/b15-9+,17-10+
InChIKeyJXGNHEQNBIVPIR-SVGWRPMHSA-N
MW353.45 g/mol
LogP1.85
Rot. Bonds3

About (2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(1-phenylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one

(2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(1-phenylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 27818691) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is (2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(1-phenylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(1-phenylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one
PubChem CID27818691
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name(2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(1-phenylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCC(C)(C)C(=O)/C=c1\[nH]c(=O)/c(=C\c2cnn(-c3ccccc3)c2)s1
InChIInChI=1S/C19H19N3O2S/c1-19(2,3)16(23)10-17-21-18(24)15(25-17)9-13-11-20-22(12-13)14-7-5-4-6-8-14/h4-12H,1-3H3,(H,21,24)/b15-9+,17-10+
InChIKeyJXGNHEQNBIVPIR-SVGWRPMHSA-N
XLogP1.85
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(1-phenylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(1-phenylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one (CID 27818691) is (2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(1-phenylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(1-phenylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(1-phenylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one is CC(C)(C)C(=O)/C=c1\[nH]c(=O)/c(=C\c2cnn(-c3ccccc3)c2)s1.
What is the InChIKey of (2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(1-phenylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is JXGNHEQNBIVPIR-SVGWRPMHSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-19(2,3)16(23)10-17-21-18(24)15(25-17)9-13-11-20-22(12-13)14-7-5-4-6-8-14/h4-12H,1-3H3,(H,21,24)/b15-9+,17-10+.
What are the key properties of (2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(1-phenylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one?
(2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(1-phenylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 353.45 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(1-phenylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 27818691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).