5-benzylidene-3-(dimethylamino)-2-sulfanylidene-1,3-thiazolidin-4-one

C12H12N2OS2 — CID 54316741

IUPAC5-benzylidene-3-(dimethylamino)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN(C)N1C(=O)C(=Cc2ccccc2)SC1=S
InChIInChI=1S/C12H12N2OS2/c1-13(2)14-11(15)10(17-12(14)16)8-9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeySOTBGBOPYGYAEO-UHFFFAOYSA-N
MW264.38 g/mol
LogP2.36
Rot. Bonds2

About 5-benzylidene-3-(dimethylamino)-2-sulfanylidene-1,3-thiazolidin-4-one

5-benzylidene-3-(dimethylamino)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 54316741) has the molecular formula C12H12N2OS2 and a molecular weight of 264.38 g/mol. Its IUPAC name is 5-benzylidene-3-(dimethylamino)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-benzylidene-3-(dimethylamino)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID54316741
Molecular FormulaC12H12N2OS2
Molecular Weight264.38 g/mol
Exact Mass264.04
IUPAC Name5-benzylidene-3-(dimethylamino)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN(C)N1C(=O)C(=Cc2ccccc2)SC1=S
InChIInChI=1S/C12H12N2OS2/c1-13(2)14-11(15)10(17-12(14)16)8-9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeySOTBGBOPYGYAEO-UHFFFAOYSA-N
XLogP2.36
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.38
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(5Z)-3-amino-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1269456
5-benzylidene-3-hydroxy-2-sulfanylidene-1,3-thiazolidin-4-one
CID 155163574
5-benzylidene-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1322560
(5E)-5-benzylidene-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6343966
(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(dimethylamino)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18936428
5-benzylidene-3-(diethylaminomethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 171132197
(5Z)-5-benzylidene-3-(hydroxymethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2244682
(5E)-5-benzylidene-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6380054
5-benzylidene-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514260
(5E)-3-tert-butyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50872477
(5Z)-3-benzyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1354361
N-acetyl-N-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 6374180

Frequently Asked Questions

What is the IUPAC name of 5-benzylidene-3-(dimethylamino)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-benzylidene-3-(dimethylamino)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 54316741) is 5-benzylidene-3-(dimethylamino)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-benzylidene-3-(dimethylamino)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-benzylidene-3-(dimethylamino)-2-sulfanylidene-1,3-thiazolidin-4-one is CN(C)N1C(=O)C(=Cc2ccccc2)SC1=S.
What is the InChIKey of 5-benzylidene-3-(dimethylamino)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is SOTBGBOPYGYAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS2/c1-13(2)14-11(15)10(17-12(14)16)8-9-6-4-3-5-7-9/h3-8H,1-2H3.
What are the key properties of 5-benzylidene-3-(dimethylamino)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-benzylidene-3-(dimethylamino)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 264.38 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylidene-3-(dimethylamino)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 54316741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).