4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid

C9H6FN3O4S — CID 63557188

IUPAC4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(Cn2cc(F)c(=O)[nH]c2=O)cs1
InChIInChI=1S/C9H6FN3O4S/c10-5-2-13(9(17)12-6(5)14)1-4-3-18-7(11-4)8(15)16/h2-3H,1H2,(H,15,16)(H,12,14,17)
InChIKeyYGJZKHGSXZSYLA-UHFFFAOYSA-N
MW271.23 g/mol
LogP-0.12
Rot. Bonds3

About 4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid

4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 63557188) has the molecular formula C9H6FN3O4S and a molecular weight of 271.23 g/mol. Its IUPAC name is 4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID63557188
Molecular FormulaC9H6FN3O4S
Molecular Weight271.23 g/mol
Exact Mass271.01
IUPAC Name4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(Cn2cc(F)c(=O)[nH]c2=O)cs1
InChIInChI=1S/C9H6FN3O4S/c10-5-2-13(9(17)12-6(5)14)1-4-3-18-7(11-4)8(15)16/h2-3H,1H2,(H,15,16)(H,12,14,17)
InChIKeyYGJZKHGSXZSYLA-UHFFFAOYSA-N
XLogP-0.12
TPSA105.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid (CID 63557188) is 4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid is O=C(O)c1nc(Cn2cc(F)c(=O)[nH]c2=O)cs1.
What is the InChIKey of 4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is YGJZKHGSXZSYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FN3O4S/c10-5-2-13(9(17)12-6(5)14)1-4-3-18-7(11-4)8(15)16/h2-3H,1H2,(H,15,16)(H,12,14,17).
What are the key properties of 4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid?
4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 271.23 g/mol, XLogP of -0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 63557188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).