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

C9H13N3OS2 — CID 2027839

IUPAC(5E)-5-[(4-methylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1CCN(/C=C2/SC(=S)NC2=O)CC1
InChIInChI=1S/C9H13N3OS2/c1-11-2-4-12(5-3-11)6-7-8(13)10-9(14)15-7/h6H,2-5H2,1H3,(H,10,13,14)/b7-6+
InChIKeySNZSPENVZYMESC-VOTSOKGWSA-N
MW243.36 g/mol
LogP0.22
Rot. Bonds1

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

(5E)-5-[(4-methylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2027839) has the molecular formula C9H13N3OS2 and a molecular weight of 243.36 g/mol. Its IUPAC name is (5E)-5-[(4-methylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-methylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2027839
Molecular FormulaC9H13N3OS2
Molecular Weight243.36 g/mol
Exact Mass243.05
IUPAC Name(5E)-5-[(4-methylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1CCN(/C=C2/SC(=S)NC2=O)CC1
InChIInChI=1S/C9H13N3OS2/c1-11-2-4-12(5-3-11)6-7-8(13)10-9(14)15-7/h6H,2-5H2,1H3,(H,10,13,14)/b7-6+
InChIKeySNZSPENVZYMESC-VOTSOKGWSA-N
XLogP0.22
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.36
LogP ≤ 50.22
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 (5E)-5-[(4-methylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(4-methylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2027839) is (5E)-5-[(4-methylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-methylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-methylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CN1CCN(/C=C2/SC(=S)NC2=O)CC1.
What is the InChIKey of (5E)-5-[(4-methylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is SNZSPENVZYMESC-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H13N3OS2/c1-11-2-4-12(5-3-11)6-7-8(13)10-9(14)15-7/h6H,2-5H2,1H3,(H,10,13,14)/b7-6+.
What are the key properties of (5E)-5-[(4-methylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(4-methylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 243.36 g/mol, XLogP of 0.22, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-methylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2027839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).