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

C13H9N3OS2 — CID 9027736

IUPAC(5Z)-5-[(1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1cnn(-c2ccccc2)c1
InChIInChI=1S/C13H9N3OS2/c17-12-11(19-13(18)15-12)6-9-7-14-16(8-9)10-4-2-1-3-5-10/h1-8H,(H,15,17,18)/b11-6-
InChIKeyDZBOJHSPQXHPEC-WDZFZDKYSA-N
MW287.37 g/mol
LogP2.36
Rot. Bonds2

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

(5Z)-5-[(1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 9027736) has the molecular formula C13H9N3OS2 and a molecular weight of 287.37 g/mol. Its IUPAC name is (5Z)-5-[(1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID9027736
Molecular FormulaC13H9N3OS2
Molecular Weight287.37 g/mol
Exact Mass287.02
IUPAC Name(5Z)-5-[(1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1cnn(-c2ccccc2)c1
InChIInChI=1S/C13H9N3OS2/c17-12-11(19-13(18)15-12)6-9-7-14-16(8-9)10-4-2-1-3-5-10/h1-8H,(H,15,17,18)/b11-6-
InChIKeyDZBOJHSPQXHPEC-WDZFZDKYSA-N
XLogP2.36
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 52.36
H-Bond Donors ≤ 51
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

5-((1,3-Diphenyl-1H-pyrazol-4-yl)methylene)-2-mercaptothiazol-4(5H)-one
CID 1526878
US11649231, Example 1-17
CID 45906681
US11649231, Example 1-37
CID 150647632
US11649231, Example 1-8
CID 151182491
US11649231, Example 1-35
CID 152397678
(z)-5-((1,3-Diphenyl-1h-pyrazol-4-yl)methylene)thiazolidine-2,4-dione
CID 6195914
US11649231, Example 1-6
CID 150104249
US11649231, Example 1-7
CID 150286833
(5Z)-5-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methylidene]-2-methylimino-1,3-thiazolidin-4-one
CID 136042186
N-[4-oxo-5-{(Z)-[2-(1H-pyrazol-1-yl)phenyl]methylidene}-1,3-thiazol-2(4H)-yl]guanidine
CID 5817112
2-(hydroxyamino)-5-{(Z)-[2-(1H-pyrazol-1-yl)phenyl]methylidene}-1,3-thiazol-4-one
CID 135439668
(5Z)-5-[(1-phenylpyrazol-4-yl)methylene]thiazolidine-2,4-dione
CID 97737146

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 9027736) is (5Z)-5-[(1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C\c1cnn(-c2ccccc2)c1.
What is the InChIKey of (5Z)-5-[(1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is DZBOJHSPQXHPEC-WDZFZDKYSA-N. The full InChI is InChI=1S/C13H9N3OS2/c17-12-11(19-13(18)15-12)6-9-7-14-16(8-9)10-4-2-1-3-5-10/h1-8H,(H,15,17,18)/b11-6-.
What are the key properties of (5Z)-5-[(1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 287.37 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 9027736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).