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

C16H11NNaO5S3+ — CID 54611139

IUPACsodium 2-hydroxy-5-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid
SMILESO=C1/C(=C\c2ccc(O)c(S(=O)(=O)O)c2)SC(=S)N1c1ccccc1.[Na+]
InChIInChI=1S/C16H11NO5S3.Na/c18-12-7-6-10(9-14(12)25(20,21)22)8-13-15(19)17(16(23)24-13)11-4-2-1-3-5-11;/h1-9,18H,(H,20,21,22);/q;+1/b13-8+;
InChIKeyWWCQDDFVBLLDCJ-FNXZNAJJSA-N
MW416.46 g/mol
LogP0.05
Rot. Bonds3

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

sodium 2-hydroxy-5-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid (PubChem CID 54611139) has the molecular formula C16H11NNaO5S3+ and a molecular weight of 416.46 g/mol. Its IUPAC name is sodium 2-hydroxy-5-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid.

Molecular Properties

Compound Namesodium 2-hydroxy-5-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid
PubChem CID54611139
Molecular FormulaC16H11NNaO5S3+
Molecular Weight416.46 g/mol
Exact Mass415.97
IUPAC Namesodium 2-hydroxy-5-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid
SMILESO=C1/C(=C\c2ccc(O)c(S(=O)(=O)O)c2)SC(=S)N1c1ccccc1.[Na+]
InChIInChI=1S/C16H11NO5S3.Na/c18-12-7-6-10(9-14(12)25(20,21)22)8-13-15(19)17(16(23)24-13)11-4-2-1-3-5-11;/h1-9,18H,(H,20,21,22);/q;+1/b13-8+;
InChIKeyWWCQDDFVBLLDCJ-FNXZNAJJSA-N
XLogP0.05
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 50.05
H-Bond Donors ≤ 52
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

(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870216
3-(4-chlorophenyl)-5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1342796
3-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 50873206
5-[(4-fluorophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1230094
3-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2838529
(5Z)-3-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377265
4-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 19174052
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 88945871
(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126356554
[2-methoxy-4-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate
CID 2287924
2-hydroxy-5-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid
CID 5478205
(5Z)-3-(4-hydroxyphenyl)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1360537

Frequently Asked Questions

What is the IUPAC name of sodium 2-hydroxy-5-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid?
The IUPAC name of sodium 2-hydroxy-5-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid (CID 54611139) is sodium 2-hydroxy-5-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid.
What is the SMILES notation for sodium 2-hydroxy-5-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid?
The canonical SMILES for sodium 2-hydroxy-5-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid is O=C1/C(=C\c2ccc(O)c(S(=O)(=O)O)c2)SC(=S)N1c1ccccc1.[Na+].
What is the InChIKey of sodium 2-hydroxy-5-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid?
The InChIKey is WWCQDDFVBLLDCJ-FNXZNAJJSA-N. The full InChI is InChI=1S/C16H11NO5S3.Na/c18-12-7-6-10(9-14(12)25(20,21)22)8-13-15(19)17(16(23)24-13)11-4-2-1-3-5-11;/h1-9,18H,(H,20,21,22);/q;+1/b13-8+;.
What are the key properties of sodium 2-hydroxy-5-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid?
sodium 2-hydroxy-5-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid has a molecular weight of 416.46 g/mol, XLogP of 0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-hydroxy-5-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid is sourced from PubChem (CID 54611139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).