5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

C20H15N3OS2 — CID 3585983

IUPAC5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccccc2)SC1=S
InChIInChI=1S/C20H15N3OS2/c1-22-19(24)17(26-20(22)25)12-15-13-23(16-10-6-3-7-11-16)21-18(15)14-8-4-2-5-9-14/h2-13H,1H3
InChIKeyRIPFQLBWDOQPNG-UHFFFAOYSA-N
MW377.49 g/mol
LogP4.37
Rot. Bonds3

About 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3585983) has the molecular formula C20H15N3OS2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3585983
Molecular FormulaC20H15N3OS2
Molecular Weight377.49 g/mol
Exact Mass377.07
IUPAC Name5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccccc2)SC1=S
InChIInChI=1S/C20H15N3OS2/c1-22-19(24)17(26-20(22)25)12-15-13-23(16-10-6-3-7-11-16)21-18(15)14-8-4-2-5-9-14/h2-13H,1H3
InChIKeyRIPFQLBWDOQPNG-UHFFFAOYSA-N
XLogP4.37
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2139075
3-methyl-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3725610
(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 34260023
(5Z)-5-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2008393
3-cyclopentyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3863473
5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4678445
5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4086174
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4704528
(5E)-3-ethyl-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6370906
(5Z)-3-ethyl-5-[[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1351679
(5E)-5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6380212
3-butyl-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4249281

Frequently Asked Questions

What is the IUPAC name of 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3585983) is 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is CN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccccc2)SC1=S.
What is the InChIKey of 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is RIPFQLBWDOQPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3OS2/c1-22-19(24)17(26-20(22)25)12-15-13-23(16-10-6-3-7-11-16)21-18(15)14-8-4-2-5-9-14/h2-13H,1H3.
What are the key properties of 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 377.49 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3585983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).