5-benzylidene-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one

C13H13NOS2 — CID 1322560

IUPAC5-benzylidene-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCN1C(=O)C(=Cc2ccccc2)SC1=S
InChIInChI=1S/C13H13NOS2/c1-2-8-14-12(15)11(17-13(14)16)9-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3
InChIKeyXGEAINDZKLQMSM-UHFFFAOYSA-N
MW263.39 g/mol
LogP3.30
Rot. Bonds3

About 5-benzylidene-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-benzylidene-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1322560) has the molecular formula C13H13NOS2 and a molecular weight of 263.39 g/mol. Its IUPAC name is 5-benzylidene-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-benzylidene-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1322560
Molecular FormulaC13H13NOS2
Molecular Weight263.39 g/mol
Exact Mass263.04
IUPAC Name5-benzylidene-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCN1C(=O)C(=Cc2ccccc2)SC1=S
InChIInChI=1S/C13H13NOS2/c1-2-8-14-12(15)11(17-13(14)16)9-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3
InChIKeyXGEAINDZKLQMSM-UHFFFAOYSA-N
XLogP3.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.39
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-5-[(4-ethylphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6368996
5-[(4-fluorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1324112
(5Z)-5-benzylidene-3-(hydroxymethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2244682
5-benzylidene-3-(diethylaminomethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 171132197
(5E)-5-benzylidene-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6380054
(5Z)-5-benzylidene-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6006001
(2S)-2-[3-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid
CID 7657424
6-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-butylhexanamide
CID 6383337
3-benzyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2914071
(5E)-5-[(3-nitrophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870184
(2R)-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoic acid
CID 7657353
2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]pentanoic acid
CID 6207420

Frequently Asked Questions

What is the IUPAC name of 5-benzylidene-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-benzylidene-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1322560) is 5-benzylidene-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-benzylidene-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-benzylidene-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCN1C(=O)C(=Cc2ccccc2)SC1=S.
What is the InChIKey of 5-benzylidene-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is XGEAINDZKLQMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS2/c1-2-8-14-12(15)11(17-13(14)16)9-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3.
What are the key properties of 5-benzylidene-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-benzylidene-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 263.39 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylidene-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1322560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).