2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid

C14H13NO4S3 — CID 2188141

IUPAC2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
SMILESO=C1/C(=C/C=C/c2ccccc2)SC(=S)N1CCS(=O)(=O)O
InChIInChI=1S/C14H13NO4S3/c16-13-12(8-4-7-11-5-2-1-3-6-11)21-14(20)15(13)9-10-22(17,18)19/h1-8H,9-10H2,(H,17,18,19)/b7-4+,12-8-
InChIKeyWNPZOZGDQWKCNS-JHLWKMQHSA-N
MW355.46 g/mol
LogP2.33
Rot. Bonds5

About 2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid

2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid (PubChem CID 2188141) has the molecular formula C14H13NO4S3 and a molecular weight of 355.46 g/mol. Its IUPAC name is 2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
PubChem CID2188141
Molecular FormulaC14H13NO4S3
Molecular Weight355.46 g/mol
Exact Mass355.00
IUPAC Name2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
SMILESO=C1/C(=C/C=C/c2ccccc2)SC(=S)N1CCS(=O)(=O)O
InChIInChI=1S/C14H13NO4S3/c16-13-12(8-4-7-11-5-2-1-3-6-11)21-14(20)15(13)9-10-22(17,18)19/h1-8H,9-10H2,(H,17,18,19)/b7-4+,12-8-
InChIKeyWNPZOZGDQWKCNS-JHLWKMQHSA-N
XLogP2.33
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid?
The IUPAC name of 2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid (CID 2188141) is 2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid?
The canonical SMILES for 2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid is O=C1/C(=C/C=C/c2ccccc2)SC(=S)N1CCS(=O)(=O)O.
What is the InChIKey of 2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid?
The InChIKey is WNPZOZGDQWKCNS-JHLWKMQHSA-N. The full InChI is InChI=1S/C14H13NO4S3/c16-13-12(8-4-7-11-5-2-1-3-6-11)21-14(20)15(13)9-10-22(17,18)19/h1-8H,9-10H2,(H,17,18,19)/b7-4+,12-8-.
What are the key properties of 2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid?
2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid has a molecular weight of 355.46 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid is sourced from PubChem (CID 2188141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).