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

C14H15NO5S3 — CID 4515343

IUPAC2-[5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
SMILESCOc1cccc(C(C)=C2SC(=S)N(CCS(=O)(=O)O)C2=O)c1
InChIInChI=1S/C14H15NO5S3/c1-9(10-4-3-5-11(8-10)20-2)12-13(16)15(14(21)22-12)6-7-23(17,18)19/h3-5,8H,6-7H2,1-2H3,(H,17,18,19)
InChIKeyYBHSNLWNTKPEGT-UHFFFAOYSA-N
MW373.48 g/mol
LogP2.17
Rot. Bonds5

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

2-[5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid (PubChem CID 4515343) has the molecular formula C14H15NO5S3 and a molecular weight of 373.48 g/mol. Its IUPAC name is 2-[5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
PubChem CID4515343
Molecular FormulaC14H15NO5S3
Molecular Weight373.48 g/mol
Exact Mass373.01
IUPAC Name2-[5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
SMILESCOc1cccc(C(C)=C2SC(=S)N(CCS(=O)(=O)O)C2=O)c1
InChIInChI=1S/C14H15NO5S3/c1-9(10-4-3-5-11(8-10)20-2)12-13(16)15(14(21)22-12)6-7-23(17,18)19/h3-5,8H,6-7H2,1-2H3,(H,17,18,19)
InChIKeyYBHSNLWNTKPEGT-UHFFFAOYSA-N
XLogP2.17
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.17
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

2-[(5E)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate
CID 7655660
(5Z)-3-(3-chlorophenyl)-5-[1-(3-methoxyphenyl)ethylidene]-1,3-thiazolidine-2,4-dione
CID 18840482
methyl 2-[(5Z)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 18841263
(5Z)-5-[1-(3-methoxyphenyl)ethylidene]-3-(3-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 18836794
5-[1-(3-bromophenyl)ethylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3874083
(5E)-5-[1-(3-bromophenyl)ethylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1332016
2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
CID 2874043
2-[5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
CID 4515095
acetic acid;2-[(5Z)-5-(1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
CID 45047426
2-[5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
CID 4515241
2-[(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
CID 2184801
(5Z)-5-[1-(3-methoxyphenyl)ethylidene]-3-methyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one
CID 18842220

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid?
The IUPAC name of 2-[5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid (CID 4515343) is 2-[5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid?
The canonical SMILES for 2-[5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid is COc1cccc(C(C)=C2SC(=S)N(CCS(=O)(=O)O)C2=O)c1.
What is the InChIKey of 2-[5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid?
The InChIKey is YBHSNLWNTKPEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5S3/c1-9(10-4-3-5-11(8-10)20-2)12-13(16)15(14(21)22-12)6-7-23(17,18)19/h3-5,8H,6-7H2,1-2H3,(H,17,18,19).
What are the key properties of 2-[5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid?
2-[5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid has a molecular weight of 373.48 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid is sourced from PubChem (CID 4515343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).