2-hydroxy-5-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid

C10H7NO5S3 — CID 5478205

IUPAC2-hydroxy-5-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid
SMILESO=C1NC(=S)S/C1=C/c1ccc(O)c(S(=O)(=O)O)c1
InChIInChI=1S/C10H7NO5S3/c12-6-2-1-5(4-8(6)19(14,15)16)3-7-9(13)11-10(17)18-7/h1-4,12H,(H,11,13,17)(H,14,15,16)/b7-3+
InChIKeyIAHXBIJYDBIIJU-XVNBXDOJSA-N
MW317.37 g/mol
LogP1.13
Rot. Bonds2

About 2-hydroxy-5-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid

2-hydroxy-5-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid (PubChem CID 5478205) has the molecular formula C10H7NO5S3 and a molecular weight of 317.37 g/mol. Its IUPAC name is 2-hydroxy-5-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-hydroxy-5-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid
PubChem CID5478205
Molecular FormulaC10H7NO5S3
Molecular Weight317.37 g/mol
Exact Mass316.95
IUPAC Name2-hydroxy-5-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid
SMILESO=C1NC(=S)S/C1=C/c1ccc(O)c(S(=O)(=O)O)c1
InChIInChI=1S/C10H7NO5S3/c12-6-2-1-5(4-8(6)19(14,15)16)3-7-9(13)11-10(17)18-7/h1-4,12H,(H,11,13,17)(H,14,15,16)/b7-3+
InChIKeyIAHXBIJYDBIIJU-XVNBXDOJSA-N
XLogP1.13
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.13
H-Bond Donors ≤ 53
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'}

Analyze 2-hydroxy-5-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5Z)-5-[(3-ethyl-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 155163576
(5Z)-5-[(4-hydroxy-3-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;(5Z)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 159654137
(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2688418
sodium 2-hydroxy-5-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid
CID 54611139
4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde
CID 6993416
(5Z)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1207359
5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2796949
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2243892
(5Z)-5-[[3-(3-hydroxyphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122579989
5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4571049
(5Z)-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139059666
5-[(2,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3096036

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid?
The IUPAC name of 2-hydroxy-5-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid (CID 5478205) is 2-hydroxy-5-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid.
What is the SMILES notation for 2-hydroxy-5-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid?
The canonical SMILES for 2-hydroxy-5-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid is O=C1NC(=S)S/C1=C/c1ccc(O)c(S(=O)(=O)O)c1.
What is the InChIKey of 2-hydroxy-5-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid?
The InChIKey is IAHXBIJYDBIIJU-XVNBXDOJSA-N. The full InChI is InChI=1S/C10H7NO5S3/c12-6-2-1-5(4-8(6)19(14,15)16)3-7-9(13)11-10(17)18-7/h1-4,12H,(H,11,13,17)(H,14,15,16)/b7-3+.
What are the key properties of 2-hydroxy-5-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid?
2-hydroxy-5-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid has a molecular weight of 317.37 g/mol, XLogP of 1.13, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid is sourced from PubChem (CID 5478205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).