2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethanesulfonic acid

C10H9NO4S4 — CID 7729982

IUPAC2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethanesulfonic acid
SMILESO=C1/C(=C\c2cccs2)SC(=S)N1CCS(=O)(=O)O
InChIInChI=1S/C10H9NO4S4/c12-9-8(6-7-2-1-4-17-7)18-10(16)11(9)3-5-19(13,14)15/h1-2,4,6H,3,5H2,(H,13,14,15)/b8-6+
InChIKeyOWACYNFILNEKKP-SOFGYWHQSA-N
MW335.45 g/mol
LogP1.84
Rot. Bonds4

About 2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethanesulfonic acid

2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethanesulfonic acid (PubChem CID 7729982) has the molecular formula C10H9NO4S4 and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethanesulfonic acid
PubChem CID7729982
Molecular FormulaC10H9NO4S4
Molecular Weight335.45 g/mol
Exact Mass334.94
IUPAC Name2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethanesulfonic acid
SMILESO=C1/C(=C\c2cccs2)SC(=S)N1CCS(=O)(=O)O
InChIInChI=1S/C10H9NO4S4/c12-9-8(6-7-2-1-4-17-7)18-10(16)11(9)3-5-19(13,14)15/h1-2,4,6H,3,5H2,(H,13,14,15)/b8-6+
InChIKeyOWACYNFILNEKKP-SOFGYWHQSA-N
XLogP1.84
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.84
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

(E)-1-pyrrolidin-1-yl-3-thiophen-2-ylprop-2-en-1-one
CID 2311880
(5Z)-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 5916927
(2E)-N-(1,1-dioxothiolan-3-yl)-3-(2-thienyl)prop-2-enamide
CID 5350909
3-(1,1-Dioxidotetrahydro-3-thienyl)-5-(2-thienylmethylene)-2-thioxo-1,3-thiazolidin-4-one
CID 5721301
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-methyl-2-[(5Z)-4-oxo-5-(thiophen-2-ylmethylidene)-2-thioxo-1,3-thiazolidin-3-yl]propanamide
CID 6533001
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-ethyl-2-[(5Z)-4-oxo-5-(thiophen-2-ylmethylidene)-2-thioxo-1,3-thiazolidin-3-yl]propanamide
CID 6533026
3-Methyl-5-(2-thienylmethylene)-2-thioxo-1,3-thiazolan-4-one
CID 1550686
(E)-1-(1,1-dioxo-3,4-dihydrothiazin-2-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 137653043
(E)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-ethyl-4-(4-oxo-5-(thiophen-2-ylmethylene)-2-thioxothiazolidin-3-yl)butanamide
CID 18592961
(Z)-3-(1,1-dioxidotetrahydrothiophen-3-yl)-5-((3-methylthiophen-2-yl)methylene)-2-thioxothiazolidin-4-one
CID 5337156
(5E)-3-allyl-5-(2-thienylmethylene)-2-thioxo-1,3-thiazolidin-4-one
CID 1886131
3-Ethyl-5-(2-thienylmethylene)-1,3-thiazolidine-2,4-dione
CID 2189097

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethanesulfonic acid?
The IUPAC name of 2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethanesulfonic acid (CID 7729982) is 2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethanesulfonic acid?
The canonical SMILES for 2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethanesulfonic acid is O=C1/C(=C\c2cccs2)SC(=S)N1CCS(=O)(=O)O.
What is the InChIKey of 2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethanesulfonic acid?
The InChIKey is OWACYNFILNEKKP-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H9NO4S4/c12-9-8(6-7-2-1-4-17-7)18-10(16)11(9)3-5-19(13,14)15/h1-2,4,6H,3,5H2,(H,13,14,15)/b8-6+.
What are the key properties of 2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethanesulfonic acid?
2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethanesulfonic acid has a molecular weight of 335.45 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethanesulfonic acid is sourced from PubChem (CID 7729982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).