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

C16H11NO5S — CID 73369958

IUPAC4-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1ccc(C=C2SC(=O)NC2=O)o1
InChIInChI=1S/C16H11NO5S/c1-8-6-9(15(19)20)2-4-11(8)12-5-3-10(22-12)7-13-14(18)17-16(21)23-13/h2-7H,1H3,(H,19,20)(H,17,18,21)
InChIKeyLRLHVLUTQMGBSV-UHFFFAOYSA-N
MW329.33 g/mol
LogP3.28
Rot. Bonds3

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

4-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoic acid (PubChem CID 73369958) has the molecular formula C16H11NO5S and a molecular weight of 329.33 g/mol. Its IUPAC name is 4-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoic acid
PubChem CID73369958
Molecular FormulaC16H11NO5S
Molecular Weight329.33 g/mol
Exact Mass329.04
IUPAC Name4-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1ccc(C=C2SC(=O)NC2=O)o1
InChIInChI=1S/C16H11NO5S/c1-8-6-9(15(19)20)2-4-11(8)12-5-3-10(22-12)7-13-14(18)17-16(21)23-13/h2-7H,1H3,(H,19,20)(H,17,18,21)
InChIKeyLRLHVLUTQMGBSV-UHFFFAOYSA-N
XLogP3.28
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 53.28
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-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 2844127
3-methyl-4-[5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 126350354
5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2872145
4-[5-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid
CID 126205735
3-methyl-4-[5-[(E)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 18773065
ethyl 4-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 6283210
3-[5-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid
CID 137044427
methyl 4-[5-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate
CID 137043919
(5Z)-5-[[5-(3-methylphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 142277476
4-[5-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-3-methylbenzoic acid
CID 7325155
(5Z)-5-[[5-(2-methoxyphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 11580302
5-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylic acid
CID 6210283

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoic acid?
The IUPAC name of 4-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoic acid (CID 73369958) is 4-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoic acid?
The canonical SMILES for 4-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1-c1ccc(C=C2SC(=O)NC2=O)o1.
What is the InChIKey of 4-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoic acid?
The InChIKey is LRLHVLUTQMGBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO5S/c1-8-6-9(15(19)20)2-4-11(8)12-5-3-10(22-12)7-13-14(18)17-16(21)23-13/h2-7H,1H3,(H,19,20)(H,17,18,21).
What are the key properties of 4-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoic acid?
4-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoic acid has a molecular weight of 329.33 g/mol, XLogP of 3.28, 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]-3-methylbenzoic acid is sourced from PubChem (CID 73369958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).