3-(4-chloro-2-sulfanylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxylic acid

C11H7ClN2O4S — CID 23332800

IUPAC3-(4-chloro-2-sulfanylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxylic acid
SMILESO=C(O)c1c[nH]c(=O)n(-c2ccc(Cl)cc2S)c1=O
InChIInChI=1S/C11H7ClN2O4S/c12-5-1-2-7(8(19)3-5)14-9(15)6(10(16)17)4-13-11(14)18/h1-4,19H,(H,13,18)(H,16,17)
InChIKeyWWLZXBYPHFETRT-UHFFFAOYSA-N
MW298.71 g/mol
LogP1.17
Rot. Bonds2

About 3-(4-chloro-2-sulfanylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxylic acid

3-(4-chloro-2-sulfanylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 23332800) has the molecular formula C11H7ClN2O4S and a molecular weight of 298.71 g/mol. Its IUPAC name is 3-(4-chloro-2-sulfanylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-chloro-2-sulfanylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxylic acid
PubChem CID23332800
Molecular FormulaC11H7ClN2O4S
Molecular Weight298.71 g/mol
Exact Mass297.98
IUPAC Name3-(4-chloro-2-sulfanylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxylic acid
SMILESO=C(O)c1c[nH]c(=O)n(-c2ccc(Cl)cc2S)c1=O
InChIInChI=1S/C11H7ClN2O4S/c12-5-1-2-7(8(19)3-5)14-9(15)6(10(16)17)4-13-11(14)18/h1-4,19H,(H,13,18)(H,16,17)
InChIKeyWWLZXBYPHFETRT-UHFFFAOYSA-N
XLogP1.17
TPSA92.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.71
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-sulfanylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 3-(4-chloro-2-sulfanylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxylic acid (CID 23332800) is 3-(4-chloro-2-sulfanylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-(4-chloro-2-sulfanylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 3-(4-chloro-2-sulfanylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxylic acid is O=C(O)c1c[nH]c(=O)n(-c2ccc(Cl)cc2S)c1=O.
What is the InChIKey of 3-(4-chloro-2-sulfanylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is WWLZXBYPHFETRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2O4S/c12-5-1-2-7(8(19)3-5)14-9(15)6(10(16)17)4-13-11(14)18/h1-4,19H,(H,13,18)(H,16,17).
What are the key properties of 3-(4-chloro-2-sulfanylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxylic acid?
3-(4-chloro-2-sulfanylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 298.71 g/mol, XLogP of 1.17, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-sulfanylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 23332800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).