2-[(5E)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid

C16H19NO4S3 — CID 75366357

IUPAC2-[(5E)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
SMILESCC(C)(C)c1ccc(/C=C2/SC(=S)N(CCS(=O)(=O)O)C2=O)cc1
InChIInChI=1S/C16H19NO4S3/c1-16(2,3)12-6-4-11(5-7-12)10-13-14(18)17(15(22)23-13)8-9-24(19,20)21/h4-7,10H,8-9H2,1-3H3,(H,19,20,21)/b13-10+
InChIKeyQSBMHBTZSCHOLR-JLHYYAGUSA-N
MW385.53 g/mol
LogP3.07
Rot. Bonds4

About 2-[(5E)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid

2-[(5E)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid (PubChem CID 75366357) has the molecular formula C16H19NO4S3 and a molecular weight of 385.53 g/mol. Its IUPAC name is 2-[(5E)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(5E)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
PubChem CID75366357
Molecular FormulaC16H19NO4S3
Molecular Weight385.53 g/mol
Exact Mass385.05
IUPAC Name2-[(5E)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
SMILESCC(C)(C)c1ccc(/C=C2/SC(=S)N(CCS(=O)(=O)O)C2=O)cc1
InChIInChI=1S/C16H19NO4S3/c1-16(2,3)12-6-4-11(5-7-12)10-13-14(18)17(15(22)23-13)8-9-24(19,20)21/h4-7,10H,8-9H2,1-3H3,(H,19,20,21)/b13-10+
InChIKeyQSBMHBTZSCHOLR-JLHYYAGUSA-N
XLogP3.07
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.07
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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Related Compounds

2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
CID 2133113
2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
CID 2874043
(5Z)-3-benzyl-5-[(4-tert-butylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6376656
2-[5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
CID 4515095
propyl 3-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19182630
3-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5Z)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 158135642
2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
CID 6136546
4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)butanamide
CID 16630398
3-(2-hydroxyethyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 71832942
2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
CID 4514980
(5Z)-5-[(4-tert-butylphenyl)methylidene]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6172394
2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 16628966

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid?
The IUPAC name of 2-[(5E)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid (CID 75366357) is 2-[(5E)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[(5E)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid?
The canonical SMILES for 2-[(5E)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid is CC(C)(C)c1ccc(/C=C2/SC(=S)N(CCS(=O)(=O)O)C2=O)cc1.
What is the InChIKey of 2-[(5E)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid?
The InChIKey is QSBMHBTZSCHOLR-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H19NO4S3/c1-16(2,3)12-6-4-11(5-7-12)10-13-14(18)17(15(22)23-13)8-9-24(19,20)21/h4-7,10H,8-9H2,1-3H3,(H,19,20,21)/b13-10+.
What are the key properties of 2-[(5E)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid?
2-[(5E)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid has a molecular weight of 385.53 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid is sourced from PubChem (CID 75366357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).