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

C9H8ClN3OS2 — CID 3264017

IUPAC5-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1nn(C)c(Cl)c1C=C1SC(=S)NC1=O
InChIInChI=1S/C9H8ClN3OS2/c1-4-5(7(10)13(2)12-4)3-6-8(14)11-9(15)16-6/h3H,1-2H3,(H,11,14,15)
InChIKeyOOALEHURGJXLRX-UHFFFAOYSA-N
MW273.77 g/mol
LogP1.87
Rot. Bonds1

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

5-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3264017) has the molecular formula C9H8ClN3OS2 and a molecular weight of 273.77 g/mol. Its IUPAC name is 5-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3264017
Molecular FormulaC9H8ClN3OS2
Molecular Weight273.77 g/mol
Exact Mass272.98
IUPAC Name5-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1nn(C)c(Cl)c1C=C1SC(=S)NC1=O
InChIInChI=1S/C9H8ClN3OS2/c1-4-5(7(10)13(2)12-4)3-6-8(14)11-9(15)16-6/h3H,1-2H3,(H,11,14,15)
InChIKeyOOALEHURGJXLRX-UHFFFAOYSA-N
XLogP1.87
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.77
LogP ≤ 51.87
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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Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3264017) is 5-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1nn(C)c(Cl)c1C=C1SC(=S)NC1=O.
What is the InChIKey of 5-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is OOALEHURGJXLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3OS2/c1-4-5(7(10)13(2)12-4)3-6-8(14)11-9(15)16-6/h3H,1-2H3,(H,11,14,15).
What are the key properties of 5-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 273.77 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3264017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).