3-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C11H9NO4S2 — CID 1201128

IUPAC3-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)/C(=C/c2ccco2)SC1=S
InChIInChI=1S/C11H9NO4S2/c13-9(14)3-4-12-10(15)8(18-11(12)17)6-7-2-1-5-16-7/h1-2,5-6H,3-4H2,(H,13,14)/b8-6-
InChIKeyNUHNQEYXVARRNE-VURMDHGXSA-N
MW283.33 g/mol
LogP1.96
Rot. Bonds4

About 3-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

3-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 1201128) has the molecular formula C11H9NO4S2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
PubChem CID1201128
Molecular FormulaC11H9NO4S2
Molecular Weight283.33 g/mol
Exact Mass283.00
IUPAC Name3-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)/C(=C/c2ccco2)SC1=S
InChIInChI=1S/C11H9NO4S2/c13-9(14)3-4-12-10(15)8(18-11(12)17)6-7-2-1-5-16-7/h1-2,5-6H,3-4H2,(H,13,14)/b8-6-
InChIKeyNUHNQEYXVARRNE-VURMDHGXSA-N
XLogP1.96
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.96
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-((5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
CID 1201118
ethyl {(5E)-5-[(5-methylfuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl}acetate
CID 2271739
4-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 2044775
2-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 5994065
2-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
CID 6393068
(5Z)-5-(furan-2-ylmethylidene)-3-(tetrahydrofuran-2-ylmethyl)-2-thioxo-1,3-thiazolidin-4-one
CID 5855603
3-(1,1-Dioxo-4H-thiophen-3-YL)-5-furan-2-ylmethylene-2-thioxo-thiazolidin-4-one
CID 16410997
4-(5-(Furan-2-ylmethylene)-4-oxo-2-thioxothiazolidin-3-yl)butanoic acid
CID 1201156
Thiazolidin-4-one, 5-[3-(2-furyl)prop-2-enylidene]-3-methyl-2-thioxo-
CID 1589042
(5Z)-5-(furan-2-ylmethylidene)-3-{3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl}-2-thioxo-1,3-thiazolidin-4-one
CID 6236919
2-((Z)-5-((E)-3-(furan-2-yl)allylidene)-4-oxo-2-thioxothiazolidin-3-yl)propanoic acid
CID 6375556
2-[(5Z)-5-[(Z)-2-cyano-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 76328180

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The IUPAC name of 3-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 1201128) is 3-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is O=C(O)CCN1C(=O)/C(=C/c2ccco2)SC1=S.
What is the InChIKey of 3-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The InChIKey is NUHNQEYXVARRNE-VURMDHGXSA-N. The full InChI is InChI=1S/C11H9NO4S2/c13-9(14)3-4-12-10(15)8(18-11(12)17)6-7-2-1-5-16-7/h1-2,5-6H,3-4H2,(H,13,14)/b8-6-.
What are the key properties of 3-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
3-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 283.33 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 1201128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).