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

C11H9NO2S2 — CID 2244682

IUPAC(5Z)-5-benzylidene-3-(hydroxymethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccccc2)SC(=S)N1CO
InChIInChI=1S/C11H9NO2S2/c13-7-12-10(14)9(16-11(12)15)6-8-4-2-1-3-5-8/h1-6,13H,7H2/b9-6-
InChIKeyDLBGAKSOEKGNCB-TWGQIWQCSA-N
MW251.33 g/mol
LogP1.84
Rot. Bonds2

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

(5Z)-5-benzylidene-3-(hydroxymethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2244682) has the molecular formula C11H9NO2S2 and a molecular weight of 251.33 g/mol. Its IUPAC name is (5Z)-5-benzylidene-3-(hydroxymethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-benzylidene-3-(hydroxymethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2244682
Molecular FormulaC11H9NO2S2
Molecular Weight251.33 g/mol
Exact Mass251.01
IUPAC Name(5Z)-5-benzylidene-3-(hydroxymethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccccc2)SC(=S)N1CO
InChIInChI=1S/C11H9NO2S2/c13-7-12-10(14)9(16-11(12)15)6-8-4-2-1-3-5-8/h1-6,13H,7H2/b9-6-
InChIKeyDLBGAKSOEKGNCB-TWGQIWQCSA-N
XLogP1.84
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.84
H-Bond Donors ≤ 51
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

5-benzylidene-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1322560
(5E)-5-benzylidene-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6380054
5-benzylidene-3-hydroxy-2-sulfanylidene-1,3-thiazolidin-4-one
CID 155163574
5-benzylidene-3-(diethylaminomethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 171132197
2-[(5E)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2648223
(5Z)-5-benzylidene-3-(pyridin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 90666746
5-benzylidene-3-(2-oxo-2-piperidin-1-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4755559
2-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
CID 6388437
(5Z)-5-benzylidene-3-(pyridin-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23630442
2-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid
CID 6207430
4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylbutanamide
CID 1356836
(5Z)-3-amino-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1269456

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-benzylidene-3-(hydroxymethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-benzylidene-3-(hydroxymethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2244682) is (5Z)-5-benzylidene-3-(hydroxymethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-benzylidene-3-(hydroxymethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-benzylidene-3-(hydroxymethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccccc2)SC(=S)N1CO.
What is the InChIKey of (5Z)-5-benzylidene-3-(hydroxymethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is DLBGAKSOEKGNCB-TWGQIWQCSA-N. The full InChI is InChI=1S/C11H9NO2S2/c13-7-12-10(14)9(16-11(12)15)6-8-4-2-1-3-5-8/h1-6,13H,7H2/b9-6-.
What are the key properties of (5Z)-5-benzylidene-3-(hydroxymethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-benzylidene-3-(hydroxymethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 251.33 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-benzylidene-3-(hydroxymethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2244682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).