6-(5-cyanopentyl)-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid

C14H15N3O4S — CID 91390049

IUPAC6-(5-cyanopentyl)-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid
SMILESCc1c(=O)n(CCCCCC#N)c(=O)n2cc(C(=O)O)sc12
InChIInChI=1S/C14H15N3O4S/c1-9-11(18)16(7-5-3-2-4-6-15)14(21)17-8-10(13(19)20)22-12(9)17/h8H,2-5,7H2,1H3,(H,19,20)
InChIKeyNVYNWVZRDIAQJZ-UHFFFAOYSA-N
MW321.36 g/mol
LogP1.61
Rot. Bonds6

About 6-(5-cyanopentyl)-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid

6-(5-cyanopentyl)-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid (PubChem CID 91390049) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is 6-(5-cyanopentyl)-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name6-(5-cyanopentyl)-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid
PubChem CID91390049
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Name6-(5-cyanopentyl)-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid
SMILESCc1c(=O)n(CCCCCC#N)c(=O)n2cc(C(=O)O)sc12
InChIInChI=1S/C14H15N3O4S/c1-9-11(18)16(7-5-3-2-4-6-15)14(21)17-8-10(13(19)20)22-12(9)17/h8H,2-5,7H2,1H3,(H,19,20)
InChIKeyNVYNWVZRDIAQJZ-UHFFFAOYSA-N
XLogP1.61
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(5-cyanopentyl)-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid?
The IUPAC name of 6-(5-cyanopentyl)-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid (CID 91390049) is 6-(5-cyanopentyl)-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 6-(5-cyanopentyl)-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid?
The canonical SMILES for 6-(5-cyanopentyl)-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid is Cc1c(=O)n(CCCCCC#N)c(=O)n2cc(C(=O)O)sc12.
What is the InChIKey of 6-(5-cyanopentyl)-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid?
The InChIKey is NVYNWVZRDIAQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-9-11(18)16(7-5-3-2-4-6-15)14(21)17-8-10(13(19)20)22-12(9)17/h8H,2-5,7H2,1H3,(H,19,20).
What are the key properties of 6-(5-cyanopentyl)-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid?
6-(5-cyanopentyl)-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid has a molecular weight of 321.36 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-cyanopentyl)-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 91390049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).