2-[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid

C15H15NO4S2 — CID 6289793

IUPAC2-[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N1C(=O)/C(=C\C=C\c2ccco2)SC1=S
InChIInChI=1S/C15H15NO4S2/c1-9(2)12(14(18)19)16-13(17)11(22-15(16)21)7-3-5-10-6-4-8-20-10/h3-9,12H,1-2H3,(H,18,19)/b5-3+,11-7+
InChIKeyVXDQDIVHBFUZKI-RBMCBPMHSA-N
MW337.42 g/mol
LogP3.15
Rot. Bonds5

About 2-[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid

2-[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid (PubChem CID 6289793) has the molecular formula C15H15NO4S2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
PubChem CID6289793
Molecular FormulaC15H15NO4S2
Molecular Weight337.42 g/mol
Exact Mass337.04
IUPAC Name2-[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N1C(=O)/C(=C\C=C\c2ccco2)SC1=S
InChIInChI=1S/C15H15NO4S2/c1-9(2)12(14(18)19)16-13(17)11(22-15(16)21)7-3-5-10-6-4-8-20-10/h3-9,12H,1-2H3,(H,18,19)/b5-3+,11-7+
InChIKeyVXDQDIVHBFUZKI-RBMCBPMHSA-N
XLogP3.15
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.15
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

(2S)-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
CID 7514088
(2R)-2-[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid
CID 34552867
(2R)-2-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypropanoate
CID 7656566
3-[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 6378215
N-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanamide
CID 4762551
N-(1,1-dioxothiolan-3-yl)-2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 4871019
5-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid
CID 4760595
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 4901084
6-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 3723763
ethyl (2S)-2-[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126023175
ethyl (2R)-2-[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126023176
2-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid
CID 2866451

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid?
The IUPAC name of 2-[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid (CID 6289793) is 2-[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid is CC(C)C(C(=O)O)N1C(=O)/C(=C\C=C\c2ccco2)SC1=S.
What is the InChIKey of 2-[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid?
The InChIKey is VXDQDIVHBFUZKI-RBMCBPMHSA-N. The full InChI is InChI=1S/C15H15NO4S2/c1-9(2)12(14(18)19)16-13(17)11(22-15(16)21)7-3-5-10-6-4-8-20-10/h3-9,12H,1-2H3,(H,18,19)/b5-3+,11-7+.
What are the key properties of 2-[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid?
2-[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid has a molecular weight of 337.42 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid is sourced from PubChem (CID 6289793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).