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

C22H25N3O2S — CID 98687823

IUPAC(2E,5Z)-5-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
SMILESCc1nn(Cc2ccccc2)c(C)c1/C=c1\s/c(=C/C(=O)C(C)(C)C)[nH]c1=O
InChIInChI=1S/C22H25N3O2S/c1-14-17(15(2)25(24-14)13-16-9-7-6-8-10-16)11-18-21(27)23-20(28-18)12-19(26)22(3,4)5/h6-12H,13H2,1-5H3,(H,23,27)/b18-11-,20-12+
InChIKeyLFTVUGZEZQQHIY-HZSIQRQJSA-N
MW395.53 g/mol
LogP2.52
Rot. Bonds4

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

(2E,5Z)-5-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one (PubChem CID 98687823) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is (2E,5Z)-5-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5Z)-5-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
PubChem CID98687823
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name(2E,5Z)-5-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
SMILESCc1nn(Cc2ccccc2)c(C)c1/C=c1\s/c(=C/C(=O)C(C)(C)C)[nH]c1=O
InChIInChI=1S/C22H25N3O2S/c1-14-17(15(2)25(24-14)13-16-9-7-6-8-10-16)11-18-21(27)23-20(28-18)12-19(26)22(3,4)5/h6-12H,13H2,1-5H3,(H,23,27)/b18-11-,20-12+
InChIKeyLFTVUGZEZQQHIY-HZSIQRQJSA-N
XLogP2.52
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]indene-1,3-dione
CID 8855141
4-[(4E)-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 6489123
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-methylpropan-1-ol
CID 134612814
N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9176900
1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid
CID 2826762
3-[(2Z)-2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135847806
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylpropanamide
CID 35437972
(E)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-(2,6-difluorophenyl)prop-2-en-1-one
CID 8853634
1-benzyl-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3,5-dimethylpyrazole
CID 13433139
(4Z)-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 8851506
(E)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 8856842
3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoic acid
CID 3838115

Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-5-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5Z)-5-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one (CID 98687823) is (2E,5Z)-5-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5Z)-5-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5Z)-5-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one is Cc1nn(Cc2ccccc2)c(C)c1/C=c1\s/c(=C/C(=O)C(C)(C)C)[nH]c1=O.
What is the InChIKey of (2E,5Z)-5-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one?
The InChIKey is LFTVUGZEZQQHIY-HZSIQRQJSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-14-17(15(2)25(24-14)13-16-9-7-6-8-10-16)11-18-21(27)23-20(28-18)12-19(26)22(3,4)5/h6-12H,13H2,1-5H3,(H,23,27)/b18-11-,20-12+.
What are the key properties of (2E,5Z)-5-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one?
(2E,5Z)-5-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one has a molecular weight of 395.53 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z)-5-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 98687823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).