(2Z)-2-[3-methyl-5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pyrazol-4-ylidene]-3-phenyl-1,3-thiazolidin-4-one

C22H16N4O2S2 — CID 139235502

IUPAC(2Z)-2-[3-methyl-5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pyrazol-4-ylidene]-3-phenyl-1,3-thiazolidin-4-one
SMILESCC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=C1\SCC(=O)N1c1ccccc1
InChIInChI=1S/C22H16N4O2S2/c1-14-19(21-25(18(27)13-29-21)16-10-6-3-7-11-16)20(28)26(24-14)22-23-17(12-30-22)15-8-4-2-5-9-15/h2-12H,13H2,1H3/b21-19-
InChIKeyWXYMZOGJPRJNJZ-VZCXRCSSSA-N
MW432.53 g/mol
LogP4.52
Rot. Bonds3

About (2Z)-2-[3-methyl-5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pyrazol-4-ylidene]-3-phenyl-1,3-thiazolidin-4-one

(2Z)-2-[3-methyl-5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pyrazol-4-ylidene]-3-phenyl-1,3-thiazolidin-4-one (PubChem CID 139235502) has the molecular formula C22H16N4O2S2 and a molecular weight of 432.53 g/mol. Its IUPAC name is (2Z)-2-[3-methyl-5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pyrazol-4-ylidene]-3-phenyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z)-2-[3-methyl-5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pyrazol-4-ylidene]-3-phenyl-1,3-thiazolidin-4-one
PubChem CID139235502
Molecular FormulaC22H16N4O2S2
Molecular Weight432.53 g/mol
Exact Mass432.07
IUPAC Name(2Z)-2-[3-methyl-5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pyrazol-4-ylidene]-3-phenyl-1,3-thiazolidin-4-one
SMILESCC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=C1\SCC(=O)N1c1ccccc1
InChIInChI=1S/C22H16N4O2S2/c1-14-19(21-25(18(27)13-29-21)16-10-6-3-7-11-16)20(28)26(24-14)22-23-17(12-30-22)15-8-4-2-5-9-15/h2-12H,13H2,1H3/b21-19-
InChIKeyWXYMZOGJPRJNJZ-VZCXRCSSSA-N
XLogP4.52
TPSA65.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[3-methyl-5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pyrazol-4-ylidene]-3-phenyl-1,3-thiazolidin-4-one?
The IUPAC name of (2Z)-2-[3-methyl-5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pyrazol-4-ylidene]-3-phenyl-1,3-thiazolidin-4-one (CID 139235502) is (2Z)-2-[3-methyl-5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pyrazol-4-ylidene]-3-phenyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z)-2-[3-methyl-5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pyrazol-4-ylidene]-3-phenyl-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z)-2-[3-methyl-5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pyrazol-4-ylidene]-3-phenyl-1,3-thiazolidin-4-one is CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=C1\SCC(=O)N1c1ccccc1.
What is the InChIKey of (2Z)-2-[3-methyl-5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pyrazol-4-ylidene]-3-phenyl-1,3-thiazolidin-4-one?
The InChIKey is WXYMZOGJPRJNJZ-VZCXRCSSSA-N. The full InChI is InChI=1S/C22H16N4O2S2/c1-14-19(21-25(18(27)13-29-21)16-10-6-3-7-11-16)20(28)26(24-14)22-23-17(12-30-22)15-8-4-2-5-9-15/h2-12H,13H2,1H3/b21-19-.
What are the key properties of (2Z)-2-[3-methyl-5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pyrazol-4-ylidene]-3-phenyl-1,3-thiazolidin-4-one?
(2Z)-2-[3-methyl-5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pyrazol-4-ylidene]-3-phenyl-1,3-thiazolidin-4-one has a molecular weight of 432.53 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[3-methyl-5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pyrazol-4-ylidene]-3-phenyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 139235502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).