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

C8H7N3OS2 — CID 164611061

IUPAC(5Z)-5-[(1-methylimidazol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCn1ccnc1/C=C1\SC(=S)NC1=O
InChIInChI=1S/C8H7N3OS2/c1-11-3-2-9-6(11)4-5-7(12)10-8(13)14-5/h2-4H,1H3,(H,10,12,13)/b5-4-
InChIKeyOPFHDYHSTXCMBR-PLNGDYQASA-N
MW225.30 g/mol
LogP0.91
Rot. Bonds1

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

(5Z)-5-[(1-methylimidazol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 164611061) has the molecular formula C8H7N3OS2 and a molecular weight of 225.30 g/mol. Its IUPAC name is (5Z)-5-[(1-methylimidazol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(1-methylimidazol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID164611061
Molecular FormulaC8H7N3OS2
Molecular Weight225.30 g/mol
Exact Mass225.00
IUPAC Name(5Z)-5-[(1-methylimidazol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCn1ccnc1/C=C1\SC(=S)NC1=O
InChIInChI=1S/C8H7N3OS2/c1-11-3-2-9-6(11)4-5-7(12)10-8(13)14-5/h2-4H,1H3,(H,10,12,13)/b5-4-
InChIKeyOPFHDYHSTXCMBR-PLNGDYQASA-N
XLogP0.91
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.30
LogP ≤ 50.91
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 (5Z)-5-[(1-methylimidazol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(1-methylimidazol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 164611061) is (5Z)-5-[(1-methylimidazol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(1-methylimidazol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(1-methylimidazol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cn1ccnc1/C=C1\SC(=S)NC1=O.
What is the InChIKey of (5Z)-5-[(1-methylimidazol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is OPFHDYHSTXCMBR-PLNGDYQASA-N. The full InChI is InChI=1S/C8H7N3OS2/c1-11-3-2-9-6(11)4-5-7(12)10-8(13)14-5/h2-4H,1H3,(H,10,12,13)/b5-4-.
What are the key properties of (5Z)-5-[(1-methylimidazol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(1-methylimidazol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 225.30 g/mol, XLogP of 0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(1-methylimidazol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 164611061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).