2-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid

C11H10N2O4S3 — CID 4515299

IUPAC2-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
SMILESO=C1C(=Cc2ccccn2)SC(=S)N1CCS(=O)(=O)O
InChIInChI=1S/C11H10N2O4S3/c14-10-9(7-8-3-1-2-4-12-8)19-11(18)13(10)5-6-20(15,16)17/h1-4,7H,5-6H2,(H,15,16,17)
InChIKeyPMVJXTXBPXBYHD-UHFFFAOYSA-N
MW330.41 g/mol
LogP1.17
Rot. Bonds4

About 2-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid

2-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid (PubChem CID 4515299) has the molecular formula C11H10N2O4S3 and a molecular weight of 330.41 g/mol. Its IUPAC name is 2-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
PubChem CID4515299
Molecular FormulaC11H10N2O4S3
Molecular Weight330.41 g/mol
Exact Mass329.98
IUPAC Name2-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
SMILESO=C1C(=Cc2ccccn2)SC(=S)N1CCS(=O)(=O)O
InChIInChI=1S/C11H10N2O4S3/c14-10-9(7-8-3-1-2-4-12-8)19-11(18)13(10)5-6-20(15,16)17/h1-4,7H,5-6H2,(H,15,16,17)
InChIKeyPMVJXTXBPXBYHD-UHFFFAOYSA-N
XLogP1.17
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(5E)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 6973580
(5E)-3-butyl-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17471045
methyl 2-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1367749
methyl 3-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19166557
2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
CID 4514980
propan-2-yl 2-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1401483
2-[5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
CID 4515241
ethyl 6-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 19196030
2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
CID 2133113
2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
CID 6136546
propan-2-yl 6-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 5190824
2-[(5E)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
CID 75366357

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid?
The IUPAC name of 2-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid (CID 4515299) is 2-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid?
The canonical SMILES for 2-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid is O=C1C(=Cc2ccccn2)SC(=S)N1CCS(=O)(=O)O.
What is the InChIKey of 2-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid?
The InChIKey is PMVJXTXBPXBYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4S3/c14-10-9(7-8-3-1-2-4-12-8)19-11(18)13(10)5-6-20(15,16)17/h1-4,7H,5-6H2,(H,15,16,17).
What are the key properties of 2-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid?
2-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid has a molecular weight of 330.41 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid is sourced from PubChem (CID 4515299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).