2-[(5Z)-5-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C13H11NO4S2 — CID 2287333

IUPAC2-[(5Z)-5-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCC(=C/c1ccco1)/C=C1\SC(=S)N(CC(=O)O)C1=O
InChIInChI=1S/C13H11NO4S2/c1-8(5-9-3-2-4-18-9)6-10-12(17)14(7-11(15)16)13(19)20-10/h2-6H,7H2,1H3,(H,15,16)/b8-5-,10-6-
InChIKeyWTVXLRODWHHCIN-UQZKWGPRSA-N
MW309.37 g/mol
LogP2.51
Rot. Bonds4

About 2-[(5Z)-5-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-5-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 2287333) has the molecular formula C13H11NO4S2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-[(5Z)-5-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID2287333
Molecular FormulaC13H11NO4S2
Molecular Weight309.37 g/mol
Exact Mass309.01
IUPAC Name2-[(5Z)-5-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCC(=C/c1ccco1)/C=C1\SC(=S)N(CC(=O)O)C1=O
InChIInChI=1S/C13H11NO4S2/c1-8(5-9-3-2-4-18-9)6-10-12(17)14(7-11(15)16)13(19)20-10/h2-6H,7H2,1H3,(H,15,16)/b8-5-,10-6-
InChIKeyWTVXLRODWHHCIN-UQZKWGPRSA-N
XLogP2.51
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.51
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-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1201117
2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 139186948
methyl 2-[(5E)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1384019
N-tert-butyl-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 6531799
N-benzyl-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 16629533
10-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
CID 27429325
(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6531739
butyl 2-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2793260
3-[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 6378215
6-[(5Z)-5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 6997594
5-(2-methyl-3-phenylprop-2-enylidene)-3-(2-oxo-2-phenothiazin-10-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5114547
(5Z)-5-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 1318222

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-5-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 2287333) is 2-[(5Z)-5-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-5-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-5-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CC(=C/c1ccco1)/C=C1\SC(=S)N(CC(=O)O)C1=O.
What is the InChIKey of 2-[(5Z)-5-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is WTVXLRODWHHCIN-UQZKWGPRSA-N. The full InChI is InChI=1S/C13H11NO4S2/c1-8(5-9-3-2-4-18-9)6-10-12(17)14(7-11(15)16)13(19)20-10/h2-6H,7H2,1H3,(H,15,16)/b8-5-,10-6-.
What are the key properties of 2-[(5Z)-5-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-5-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 309.37 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 2287333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).