4-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid

C15H9NO5S — CID 2844127

IUPAC4-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
SMILESO=C1NC(=O)C(=Cc2ccc(-c3ccc(C(=O)O)cc3)o2)S1
InChIInChI=1S/C15H9NO5S/c17-13-12(22-15(20)16-13)7-10-5-6-11(21-10)8-1-3-9(4-2-8)14(18)19/h1-7H,(H,18,19)(H,16,17,20)
InChIKeyZLPUJLASOZHLTB-UHFFFAOYSA-N
MW315.31 g/mol
LogP2.97
Rot. Bonds3

About 4-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid

4-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 2844127) has the molecular formula C15H9NO5S and a molecular weight of 315.31 g/mol. Its IUPAC name is 4-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
PubChem CID2844127
Molecular FormulaC15H9NO5S
Molecular Weight315.31 g/mol
Exact Mass315.02
IUPAC Name4-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
SMILESO=C1NC(=O)C(=Cc2ccc(-c3ccc(C(=O)O)cc3)o2)S1
InChIInChI=1S/C15H9NO5S/c17-13-12(22-15(20)16-13)7-10-5-6-11(21-10)8-1-3-9(4-2-8)14(18)19/h1-7H,(H,18,19)(H,16,17,20)
InChIKeyZLPUJLASOZHLTB-UHFFFAOYSA-N
XLogP2.97
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 6196566
5-[[5-(4-hydroxyphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 86222599
(5E)-5-[[5-(4-phenylphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87197083
5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2844288
ethyl 4-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 6283210
4-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoic acid
CID 73369958
4-[5-[(Z)-[4-(4-fluorophenyl)imino-2-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 135782451
4-[5-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]furan-2-yl]benzoic acid
CID 59987931
5-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylic acid
CID 6210283
4-[5-[(Z)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 137172166
N-(2-aminoethyl)acetamide;(5Z)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 91171756
4-[[(5E)-5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135833020

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid (CID 2844127) is 4-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid is O=C1NC(=O)C(=Cc2ccc(-c3ccc(C(=O)O)cc3)o2)S1.
What is the InChIKey of 4-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid?
The InChIKey is ZLPUJLASOZHLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9NO5S/c17-13-12(22-15(20)16-13)7-10-5-6-11(21-10)8-1-3-9(4-2-8)14(18)19/h1-7H,(H,18,19)(H,16,17,20).
What are the key properties of 4-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid?
4-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 315.31 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 2844127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).