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

C14H14NO5S3- — CID 7655660

IUPAC2-[(5E)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate
SMILESCOc1cccc(/C(C)=C2/SC(=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)/p-1/b12-9+
InChIKeyYBHSNLWNTKPEGT-FMIVXFBMSA-M
MW372.47 g/mol
LogP1.83
Rot. Bonds5

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

2-[(5E)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate (PubChem CID 7655660) has the molecular formula C14H14NO5S3- and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-[(5E)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate.

Molecular Properties

Compound Name2-[(5E)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate
PubChem CID7655660
Molecular FormulaC14H14NO5S3-
Molecular Weight372.47 g/mol
Exact Mass372.00
IUPAC Name2-[(5E)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate
SMILESCOc1cccc(/C(C)=C2/SC(=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)/p-1/b12-9+
InChIKeyYBHSNLWNTKPEGT-FMIVXFBMSA-M
XLogP1.83
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(5E)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate?
The IUPAC name of 2-[(5E)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate (CID 7655660) is 2-[(5E)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate.
What is the SMILES notation for 2-[(5E)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate?
The canonical SMILES for 2-[(5E)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate is COc1cccc(/C(C)=C2/SC(=S)N(CCS(=O)(=O)[O-])C2=O)c1.
What is the InChIKey of 2-[(5E)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate?
The InChIKey is YBHSNLWNTKPEGT-FMIVXFBMSA-M. 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)/p-1/b12-9+.
What are the key properties of 2-[(5E)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate?
2-[(5E)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate has a molecular weight of 372.47 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate is sourced from PubChem (CID 7655660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).