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

C14H13NO4S2 — CID 2044775

IUPAC4-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)/C(=C/C=C/c2ccco2)SC1=S
InChIInChI=1S/C14H13NO4S2/c16-12(17)7-2-8-15-13(18)11(21-14(15)20)6-1-4-10-5-3-9-19-10/h1,3-6,9H,2,7-8H2,(H,16,17)/b4-1+,11-6-
InChIKeyHDZLAVLCJJTXIJ-PZXDNKHOSA-N
MW323.39 g/mol
LogP2.90
Rot. Bonds6

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

4-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 2044775) has the molecular formula C14H13NO4S2 and a molecular weight of 323.39 g/mol. Its IUPAC name is 4-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
PubChem CID2044775
Molecular FormulaC14H13NO4S2
Molecular Weight323.39 g/mol
Exact Mass323.03
IUPAC Name4-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)/C(=C/C=C/c2ccco2)SC1=S
InChIInChI=1S/C14H13NO4S2/c16-12(17)7-2-8-15-13(18)11(21-14(15)20)6-1-4-10-5-3-9-19-10/h1,3-6,9H,2,7-8H2,(H,16,17)/b4-1+,11-6-
InChIKeyHDZLAVLCJJTXIJ-PZXDNKHOSA-N
XLogP2.90
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.90
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

4-{[3-(2-Furyl)acryloyl]amino}butanoic acid
CID 2181119
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
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
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
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
ethyl [(5E)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 5888572
(Z)-3-(5-(furan-2-ylmethylene)-4-oxo-2-thioxothiazolidin-3-yl)propanoic acid
CID 1201128

Frequently Asked Questions

What is the IUPAC name of 4-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The IUPAC name of 4-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 2044775) is 4-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.
What is the SMILES notation for 4-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The canonical SMILES for 4-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is O=C(O)CCCN1C(=O)/C(=C/C=C/c2ccco2)SC1=S.
What is the InChIKey of 4-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The InChIKey is HDZLAVLCJJTXIJ-PZXDNKHOSA-N. The full InChI is InChI=1S/C14H13NO4S2/c16-12(17)7-2-8-15-13(18)11(21-14(15)20)6-1-4-10-5-3-9-19-10/h1,3-6,9H,2,7-8H2,(H,16,17)/b4-1+,11-6-.
What are the key properties of 4-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
4-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 323.39 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 2044775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).