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

C23H27N3O2S — CID 129316196

IUPAC(2Z)-5-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
SMILESCc1ccc(Cn2nc(C)c(C=c3s/c(=C\C(=O)C(C)(C)C)[nH]c3=O)c2C)cc1
InChIInChI=1S/C23H27N3O2S/c1-14-7-9-17(10-8-14)13-26-16(3)18(15(2)25-26)11-19-22(28)24-21(29-19)12-20(27)23(4,5)6/h7-12H,13H2,1-6H3,(H,24,28)/b19-11?,21-12-
InChIKeyIVPIPJYXFWSDNR-LJMFPWMJSA-N
MW409.56 g/mol
LogP2.83
Rot. Bonds4

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

(2Z)-5-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one (PubChem CID 129316196) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is (2Z)-5-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z)-5-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
PubChem CID129316196
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name(2Z)-5-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
SMILESCc1ccc(Cn2nc(C)c(C=c3s/c(=C\C(=O)C(C)(C)C)[nH]c3=O)c2C)cc1
InChIInChI=1S/C23H27N3O2S/c1-14-7-9-17(10-8-14)13-26-16(3)18(15(2)25-26)11-19-22(28)24-21(29-19)12-20(27)23(4,5)6/h7-12H,13H2,1-6H3,(H,24,28)/b19-11?,21-12-
InChIKeyIVPIPJYXFWSDNR-LJMFPWMJSA-N
XLogP2.83
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2Z)-5-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-5-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (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) is (2Z)-5-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z)-5-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z)-5-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one is Cc1ccc(Cn2nc(C)c(C=c3s/c(=C\C(=O)C(C)(C)C)[nH]c3=O)c2C)cc1.
What is the InChIKey of (2Z)-5-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one?
The InChIKey is IVPIPJYXFWSDNR-LJMFPWMJSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-14-7-9-17(10-8-14)13-26-16(3)18(15(2)25-26)11-19-22(28)24-21(29-19)12-20(27)23(4,5)6/h7-12H,13H2,1-6H3,(H,24,28)/b19-11?,21-12-.
What are the key properties of (2Z)-5-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one?
(2Z)-5-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one has a molecular weight of 409.56 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 129316196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).