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

C9H7N3O4S — CID 102973880

IUPAC4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1CN1C(=O)CSC1=O
InChIInChI=1S/C9H7N3O4S/c13-7-3-17-9(16)12(7)2-6-5(8(14)15)1-10-4-11-6/h1,4H,2-3H2,(H,14,15)
InChIKeyFXMDVHJDJSJVQD-UHFFFAOYSA-N
MW253.24 g/mol
LogP0.37
Rot. Bonds3

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

4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]pyrimidine-5-carboxylic acid (PubChem CID 102973880) has the molecular formula C9H7N3O4S and a molecular weight of 253.24 g/mol. Its IUPAC name is 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]pyrimidine-5-carboxylic acid
PubChem CID102973880
Molecular FormulaC9H7N3O4S
Molecular Weight253.24 g/mol
Exact Mass253.02
IUPAC Name4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1CN1C(=O)CSC1=O
InChIInChI=1S/C9H7N3O4S/c13-7-3-17-9(16)12(7)2-6-5(8(14)15)1-10-4-11-6/h1,4H,2-3H2,(H,14,15)
InChIKeyFXMDVHJDJSJVQD-UHFFFAOYSA-N
XLogP0.37
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]pyrimidine-5-carboxylic acid (CID 102973880) is 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]pyrimidine-5-carboxylic acid is O=C(O)c1cncnc1CN1C(=O)CSC1=O.
What is the InChIKey of 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is FXMDVHJDJSJVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O4S/c13-7-3-17-9(16)12(7)2-6-5(8(14)15)1-10-4-11-6/h1,4H,2-3H2,(H,14,15).
What are the key properties of 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]pyrimidine-5-carboxylic acid?
4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 253.24 g/mol, XLogP of 0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 102973880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).