3-[5-(4-methyl-1,3-thiazol-2-yl)-2,4-dioxopyrimidin-1-yl]propanal

C11H11N3O3S — CID 59448359

IUPAC3-[5-(4-methyl-1,3-thiazol-2-yl)-2,4-dioxopyrimidin-1-yl]propanal
SMILESCc1csc(-c2cn(CCC=O)c(=O)[nH]c2=O)n1
InChIInChI=1S/C11H11N3O3S/c1-7-6-18-10(12-7)8-5-14(3-2-4-15)11(17)13-9(8)16/h4-6H,2-3H2,1H3,(H,13,16,17)
InChIKeyJRLQXYZNZQBICZ-UHFFFAOYSA-N
MW265.29 g/mol
LogP0.56
Rot. Bonds4

About 3-[5-(4-methyl-1,3-thiazol-2-yl)-2,4-dioxopyrimidin-1-yl]propanal

3-[5-(4-methyl-1,3-thiazol-2-yl)-2,4-dioxopyrimidin-1-yl]propanal (PubChem CID 59448359) has the molecular formula C11H11N3O3S and a molecular weight of 265.29 g/mol. Its IUPAC name is 3-[5-(4-methyl-1,3-thiazol-2-yl)-2,4-dioxopyrimidin-1-yl]propanal.

Molecular Properties

Compound Name3-[5-(4-methyl-1,3-thiazol-2-yl)-2,4-dioxopyrimidin-1-yl]propanal
PubChem CID59448359
Molecular FormulaC11H11N3O3S
Molecular Weight265.29 g/mol
Exact Mass265.05
IUPAC Name3-[5-(4-methyl-1,3-thiazol-2-yl)-2,4-dioxopyrimidin-1-yl]propanal
SMILESCc1csc(-c2cn(CCC=O)c(=O)[nH]c2=O)n1
InChIInChI=1S/C11H11N3O3S/c1-7-6-18-10(12-7)8-5-14(3-2-4-15)11(17)13-9(8)16/h4-6H,2-3H2,1H3,(H,13,16,17)
InChIKeyJRLQXYZNZQBICZ-UHFFFAOYSA-N
XLogP0.56
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methyl-1,3-thiazol-2-yl)-2,4-dioxopyrimidin-1-yl]propanal?
The IUPAC name of 3-[5-(4-methyl-1,3-thiazol-2-yl)-2,4-dioxopyrimidin-1-yl]propanal (CID 59448359) is 3-[5-(4-methyl-1,3-thiazol-2-yl)-2,4-dioxopyrimidin-1-yl]propanal.
What is the SMILES notation for 3-[5-(4-methyl-1,3-thiazol-2-yl)-2,4-dioxopyrimidin-1-yl]propanal?
The canonical SMILES for 3-[5-(4-methyl-1,3-thiazol-2-yl)-2,4-dioxopyrimidin-1-yl]propanal is Cc1csc(-c2cn(CCC=O)c(=O)[nH]c2=O)n1.
What is the InChIKey of 3-[5-(4-methyl-1,3-thiazol-2-yl)-2,4-dioxopyrimidin-1-yl]propanal?
The InChIKey is JRLQXYZNZQBICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3S/c1-7-6-18-10(12-7)8-5-14(3-2-4-15)11(17)13-9(8)16/h4-6H,2-3H2,1H3,(H,13,16,17).
What are the key properties of 3-[5-(4-methyl-1,3-thiazol-2-yl)-2,4-dioxopyrimidin-1-yl]propanal?
3-[5-(4-methyl-1,3-thiazol-2-yl)-2,4-dioxopyrimidin-1-yl]propanal has a molecular weight of 265.29 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methyl-1,3-thiazol-2-yl)-2,4-dioxopyrimidin-1-yl]propanal is sourced from PubChem (CID 59448359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).