2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetaldehyde

C6H5NO2S2 — CID 142577094

IUPAC2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetaldehyde
SMILESC=C1SC(=S)N(CC=O)C1=O
InChIInChI=1S/C6H5NO2S2/c1-4-5(9)7(2-3-8)6(10)11-4/h3H,1-2H2
InChIKeyRRTAYLRKLDJNPG-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.56
Rot. Bonds2

About 2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetaldehyde

2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetaldehyde (PubChem CID 142577094) has the molecular formula C6H5NO2S2 and a molecular weight of 187.24 g/mol. Its IUPAC name is 2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetaldehyde.

Molecular Properties

Compound Name2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetaldehyde
PubChem CID142577094
Molecular FormulaC6H5NO2S2
Molecular Weight187.24 g/mol
Exact Mass186.98
IUPAC Name2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetaldehyde
SMILESC=C1SC(=S)N(CC=O)C1=O
InChIInChI=1S/C6H5NO2S2/c1-4-5(9)7(2-3-8)6(10)11-4/h3H,1-2H2
InChIKeyRRTAYLRKLDJNPG-UHFFFAOYSA-N
XLogP0.56
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
CID 4055233
sodium 2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetate
CID 58798324
3-prop-2-enyl-5-prop-2-enylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 57127546
3-ethyl-4-methylidene-2-sulfanylidene-1,3-thiazolidin-5-one
CID 23558212
5-methylidene-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 134376936
3-(4-fluorophenyl)-5-methylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 140913427
4-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(7-tricyclo[5.3.1.03,9]undecanyl)butanamide
CID 143386380
1-bromo-2-nitro-4-[(E)-prop-1-enyl]benzene;2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
CID 18527897
(5Z)-5-[(2-bromophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7032791
ethane;(5E)-3-ethyl-5-ethylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 143798056
(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1224732
2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile
CID 153332708

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetaldehyde?
The IUPAC name of 2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetaldehyde (CID 142577094) is 2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetaldehyde.
What is the SMILES notation for 2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetaldehyde?
The canonical SMILES for 2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetaldehyde is C=C1SC(=S)N(CC=O)C1=O.
What is the InChIKey of 2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetaldehyde?
The InChIKey is RRTAYLRKLDJNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2S2/c1-4-5(9)7(2-3-8)6(10)11-4/h3H,1-2H2.
What are the key properties of 2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetaldehyde?
2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetaldehyde has a molecular weight of 187.24 g/mol, XLogP of 0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetaldehyde is sourced from PubChem (CID 142577094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).