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

C26H25N3O2S — CID 2441953

IUPAC(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-1,3-thiazolidin-4-one
SMILESCn1c(=O)/c(=C\c2cn(-c3ccccc3)nc2-c2ccccc2)s/c1=C\C(=O)C(C)(C)C
InChIInChI=1S/C26H25N3O2S/c1-26(2,3)22(30)16-23-28(4)25(31)21(32-23)15-19-17-29(20-13-9-6-10-14-20)27-24(19)18-11-7-5-8-12-18/h5-17H,1-4H3/b21-15+,23-16-
InChIKeyNNSHOYGELDSIMY-DDACHCBRSA-N
MW443.57 g/mol
LogP3.52
Rot. Bonds4

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

(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-1,3-thiazolidin-4-one (PubChem CID 2441953) has the molecular formula C26H25N3O2S and a molecular weight of 443.57 g/mol. Its IUPAC name is (2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-1,3-thiazolidin-4-one
PubChem CID2441953
Molecular FormulaC26H25N3O2S
Molecular Weight443.57 g/mol
Exact Mass443.17
IUPAC Name(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-1,3-thiazolidin-4-one
SMILESCn1c(=O)/c(=C\c2cn(-c3ccccc3)nc2-c2ccccc2)s/c1=C\C(=O)C(C)(C)C
InChIInChI=1S/C26H25N3O2S/c1-26(2,3)22(30)16-23-28(4)25(31)21(32-23)15-19-17-29(20-13-9-6-10-14-20)27-24(19)18-11-7-5-8-12-18/h5-17H,1-4H3/b21-15+,23-16-
InChIKeyNNSHOYGELDSIMY-DDACHCBRSA-N
XLogP3.52
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-1,3-thiazolidin-4-one?
The IUPAC name of (2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-1,3-thiazolidin-4-one (CID 2441953) is (2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-1,3-thiazolidin-4-one is Cn1c(=O)/c(=C\c2cn(-c3ccccc3)nc2-c2ccccc2)s/c1=C\C(=O)C(C)(C)C.
What is the InChIKey of (2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-1,3-thiazolidin-4-one?
The InChIKey is NNSHOYGELDSIMY-DDACHCBRSA-N. The full InChI is InChI=1S/C26H25N3O2S/c1-26(2,3)22(30)16-23-28(4)25(31)21(32-23)15-19-17-29(20-13-9-6-10-14-20)27-24(19)18-11-7-5-8-12-18/h5-17H,1-4H3/b21-15+,23-16-.
What are the key properties of (2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-1,3-thiazolidin-4-one?
(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-1,3-thiazolidin-4-one has a molecular weight of 443.57 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 2441953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).