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

C20H21N3O2S — CID 34427157

IUPAC(2E,5E)-5-[(1-benzylpyrazol-4-yl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
SMILESCC(C)(C)C(=O)/C=c1\[nH]c(=O)/c(=C\c2cnn(Cc3ccccc3)c2)s1
InChIInChI=1S/C20H21N3O2S/c1-20(2,3)17(24)10-18-22-19(25)16(26-18)9-15-11-21-23(13-15)12-14-7-5-4-6-8-14/h4-11,13H,12H2,1-3H3,(H,22,25)/b16-9+,18-10+
InChIKeyYIYPCCZXAPUVQS-FRCVOOFRSA-N
MW367.47 g/mol
LogP1.91
Rot. Bonds4

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

(2E,5E)-5-[(1-benzylpyrazol-4-yl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one (PubChem CID 34427157) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is (2E,5E)-5-[(1-benzylpyrazol-4-yl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5E)-5-[(1-benzylpyrazol-4-yl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
PubChem CID34427157
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name(2E,5E)-5-[(1-benzylpyrazol-4-yl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
SMILESCC(C)(C)C(=O)/C=c1\[nH]c(=O)/c(=C\c2cnn(Cc3ccccc3)c2)s1
InChIInChI=1S/C20H21N3O2S/c1-20(2,3)17(24)10-18-22-19(25)16(26-18)9-15-11-21-23(13-15)12-14-7-5-4-6-8-14/h4-11,13H,12H2,1-3H3,(H,22,25)/b16-9+,18-10+
InChIKeyYIYPCCZXAPUVQS-FRCVOOFRSA-N
XLogP1.91
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 2441953
3-[4-[(E)-[(2E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile
CID 6389130
(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 24425974
(2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one
CID 24429384
(E)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 24450557
(2Z)-5-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
CID 129316196
Thiazolidin-4-one, 5-(1-ethyl-1H-pyrazol-4-ylmethylene)-3-(1-phenylethyl)-2-thioxo-
CID 5833170
Thiazolidin-4-one, 3-benzyl-5-(1-ethyl-1H-pyrazol-4-ylmethylene)-2-thioxo-
CID 6220765
(5E)-5-[(1-methyl-1H-pyrazol-4-yl)methylidene]-3-(1-phenylethyl)-2-thioxo-1,3-thiazolidin-4-one
CID 6388742
Thiazolidin-4-one, 5-(1-methyl-1H-pyrazol-4-ylmethylene)-3-phenethyl-2-thioxo-
CID 6423015
Thiazolidin-4-one, 5-(1-ethyl-1H-pyrazol-4-ylmethylene)-3-phenethyl-2-thioxo-
CID 6424236
(5E)-3-benzyl-5-[(1-methyl-1H-pyrazol-4-yl)methylidene]-2-thioxo-1,3-thiazolidin-4-one
CID 19580441

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-5-[(1-benzylpyrazol-4-yl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5E)-5-[(1-benzylpyrazol-4-yl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one (CID 34427157) is (2E,5E)-5-[(1-benzylpyrazol-4-yl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5E)-5-[(1-benzylpyrazol-4-yl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5E)-5-[(1-benzylpyrazol-4-yl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one is CC(C)(C)C(=O)/C=c1\[nH]c(=O)/c(=C\c2cnn(Cc3ccccc3)c2)s1.
What is the InChIKey of (2E,5E)-5-[(1-benzylpyrazol-4-yl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one?
The InChIKey is YIYPCCZXAPUVQS-FRCVOOFRSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-20(2,3)17(24)10-18-22-19(25)16(26-18)9-15-11-21-23(13-15)12-14-7-5-4-6-8-14/h4-11,13H,12H2,1-3H3,(H,22,25)/b16-9+,18-10+.
What are the key properties of (2E,5E)-5-[(1-benzylpyrazol-4-yl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one?
(2E,5E)-5-[(1-benzylpyrazol-4-yl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one has a molecular weight of 367.47 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-5-[(1-benzylpyrazol-4-yl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 34427157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).