7-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]heptanoic acid

C15H17NO5S — CID 175559743

IUPAC7-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)SC(=Cc2ccco2)C1=O
InChIInChI=1S/C15H17NO5S/c17-13(18)7-3-1-2-4-8-16-14(19)12(22-15(16)20)10-11-6-5-9-21-11/h5-6,9-10H,1-4,7-8H2,(H,17,18)
InChIKeyMSIMATURYRJXBQ-UHFFFAOYSA-N
MW323.37 g/mol
LogP3.35
Rot. Bonds8

About 7-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]heptanoic acid

7-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]heptanoic acid (PubChem CID 175559743) has the molecular formula C15H17NO5S and a molecular weight of 323.37 g/mol. Its IUPAC name is 7-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]heptanoic acid.

Molecular Properties

Compound Name7-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]heptanoic acid
PubChem CID175559743
Molecular FormulaC15H17NO5S
Molecular Weight323.37 g/mol
Exact Mass323.08
IUPAC Name7-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)SC(=Cc2ccco2)C1=O
InChIInChI=1S/C15H17NO5S/c17-13(18)7-3-1-2-4-8-16-14(19)12(22-15(16)20)10-11-6-5-9-21-11/h5-6,9-10H,1-4,7-8H2,(H,17,18)
InChIKeyMSIMATURYRJXBQ-UHFFFAOYSA-N
XLogP3.35
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

4-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
CID 5088414
10-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
CID 27429325
(5Z)-5-benzylidene-3-[2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,3-thiazolidine-2,4-dione
CID 2331027
6-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 3723763
3-ethyl-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 4760530
3-[3-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid
CID 16629920
2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1201117
4-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid
CID 4273185
4-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid
CID 2026565
3-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]propanamide
CID 51434961
5-benzylidene-3-[2-[2-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl-methylamino]ethyl]-1,3-thiazolidine-2,4-dione
CID 4897672
6-[2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid
CID 16631780

Frequently Asked Questions

What is the IUPAC name of 7-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]heptanoic acid?
The IUPAC name of 7-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]heptanoic acid (CID 175559743) is 7-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]heptanoic acid.
What is the SMILES notation for 7-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]heptanoic acid?
The canonical SMILES for 7-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]heptanoic acid is O=C(O)CCCCCCN1C(=O)SC(=Cc2ccco2)C1=O.
What is the InChIKey of 7-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]heptanoic acid?
The InChIKey is MSIMATURYRJXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5S/c17-13(18)7-3-1-2-4-8-16-14(19)12(22-15(16)20)10-11-6-5-9-21-11/h5-6,9-10H,1-4,7-8H2,(H,17,18).
What are the key properties of 7-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]heptanoic acid?
7-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]heptanoic acid has a molecular weight of 323.37 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]heptanoic acid is sourced from PubChem (CID 175559743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).