3-(1,1-dioxothiolan-3-yl)-5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H18N4O3S3 — CID 5261521

IUPAC3-(1,1-dioxothiolan-3-yl)-5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2cn(-c3ccccc3)nc2-c2ccncc2)SC(=S)N1C1CCS(=O)(=O)C1
InChIInChI=1S/C22H18N4O3S3/c27-21-19(31-22(30)26(21)18-8-11-32(28,29)14-18)12-16-13-25(17-4-2-1-3-5-17)24-20(16)15-6-9-23-10-7-15/h1-7,9-10,12-13,18H,8,11,14H2
InChIKeyOLUSXCNISHXOPA-UHFFFAOYSA-N
MW482.61 g/mol
LogP3.32
Rot. Bonds4

About 3-(1,1-dioxothiolan-3-yl)-5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(1,1-dioxothiolan-3-yl)-5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5261521) has the molecular formula C22H18N4O3S3 and a molecular weight of 482.61 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-3-yl)-5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(1,1-dioxothiolan-3-yl)-5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID5261521
Molecular FormulaC22H18N4O3S3
Molecular Weight482.61 g/mol
Exact Mass482.05
IUPAC Name3-(1,1-dioxothiolan-3-yl)-5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2cn(-c3ccccc3)nc2-c2ccncc2)SC(=S)N1C1CCS(=O)(=O)C1
InChIInChI=1S/C22H18N4O3S3/c27-21-19(31-22(30)26(21)18-8-11-32(28,29)14-18)12-16-13-25(17-4-2-1-3-5-17)24-20(16)15-6-9-23-10-7-15/h1-7,9-10,12-13,18H,8,11,14H2
InChIKeyOLUSXCNISHXOPA-UHFFFAOYSA-N
XLogP3.32
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(5E)-3-(1,1-dioxothiolan-3-yl)-5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 44725982
(5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6883439
(5Z)-3-(1,1-dioxothiolan-3-yl)-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6238494
3-cyclopentyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3863473
3-(1,1-dioxothiolan-3-yl)-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4187611
(5Z)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 98143711
(5Z)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[[3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 98149620
(5Z)-3-cyclopentyl-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2139053
ethyl 1-[3-[4-[[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate
CID 4700943
(5Z)-3-cyclohexyl-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6245261
2-[(5Z)-4-oxo-5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 6314772
(5Z)-3-benzyl-5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6314764

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiolan-3-yl)-5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(1,1-dioxothiolan-3-yl)-5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5261521) is 3-(1,1-dioxothiolan-3-yl)-5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(1,1-dioxothiolan-3-yl)-5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(1,1-dioxothiolan-3-yl)-5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2cn(-c3ccccc3)nc2-c2ccncc2)SC(=S)N1C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(1,1-dioxothiolan-3-yl)-5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is OLUSXCNISHXOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S3/c27-21-19(31-22(30)26(21)18-8-11-32(28,29)14-18)12-16-13-25(17-4-2-1-3-5-17)24-20(16)15-6-9-23-10-7-15/h1-7,9-10,12-13,18H,8,11,14H2.
What are the key properties of 3-(1,1-dioxothiolan-3-yl)-5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(1,1-dioxothiolan-3-yl)-5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 482.61 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiolan-3-yl)-5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5261521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).