4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-5-methylthiophene-2-carboxylic acid

C10H9NO4S2 — CID 80731237

IUPAC4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN1C(=O)CSC1=O
InChIInChI=1S/C10H9NO4S2/c1-5-6(2-7(17-5)9(13)14)3-11-8(12)4-16-10(11)15/h2H,3-4H2,1H3,(H,13,14)
InChIKeyDWUGGXXSAFIAFH-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.95
Rot. Bonds3

About 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-5-methylthiophene-2-carboxylic acid

4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 80731237) has the molecular formula C10H9NO4S2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-5-methylthiophene-2-carboxylic acid
PubChem CID80731237
Molecular FormulaC10H9NO4S2
Molecular Weight271.32 g/mol
Exact Mass271.00
IUPAC Name4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN1C(=O)CSC1=O
InChIInChI=1S/C10H9NO4S2/c1-5-6(2-7(17-5)9(13)14)3-11-8(12)4-16-10(11)15/h2H,3-4H2,1H3,(H,13,14)
InChIKeyDWUGGXXSAFIAFH-UHFFFAOYSA-N
XLogP1.95
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(tert-butoxy)carbonyl]-4H,5H,6H-thieno[2,3-c]pyrrole-2-carboxylic acid
CID 82379362
5-cyclopentyl-5,6-dihydro-4H-thieno[2,3-c]pyrrole-2-carboxylic acid
CID 83290816
5-Isopropyl-5,6-dihydro-4H-thieno[2,3-c]pyrrole-2-carboxylic acid
CID 83290505
4-[[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]methyl]benzoic acid
CID 76318939
5-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]thiophene-2-carboxylic acid
CID 164636365
(2S,4R)-2-(4-Carboxy-5-methylthiophen-2-yl)-4-fluoropyrrolidine-1-carboxylic acid t-butyl ester
CID 67292113
2-methyl-5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]thiophene-3-carboxylic acid
CID 138964069
5-[(3-Fluorophenyl)methyl-methylcarbamoyl]thiophene-2-carboxylic acid
CID 43414516
5-[(4-Fluorophenyl)methyl-methylcarbamoyl]thiophene-2-carboxylic acid
CID 60721995
5-[(2-Fluorophenyl)methyl-methylcarbamoyl]thiophene-2-carboxylic acid
CID 60722181
5-Methyl-4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]thiophene-2-carboxylic acid
CID 80720825
5-Methyl-4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid
CID 80727497

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-5-methylthiophene-2-carboxylic acid (CID 80731237) is 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-5-methylthiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CN1C(=O)CSC1=O.
What is the InChIKey of 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is DWUGGXXSAFIAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4S2/c1-5-6(2-7(17-5)9(13)14)3-11-8(12)4-16-10(11)15/h2H,3-4H2,1H3,(H,13,14).
What are the key properties of 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-5-methylthiophene-2-carboxylic acid?
4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 80731237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).