methyl 1-oxido-5,7-dioxo-4-propyl-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate

C10H11N3O5S — CID 15359589

IUPACmethyl 1-oxido-5,7-dioxo-4-propyl-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate
SMILESCCCn1c(=O)[nH]c(=O)c2c1sc(C(=O)OC)[n+]2[O-]
InChIInChI=1S/C10H11N3O5S/c1-3-4-12-7-5(6(14)11-10(12)16)13(17)8(19-7)9(15)18-2/h3-4H2,1-2H3,(H,11,14,16)
InChIKeyVJLZPRKVCCUHQJ-UHFFFAOYSA-N
MW285.28 g/mol
LogP-0.42
Rot. Bonds3

About methyl 1-oxido-5,7-dioxo-4-propyl-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate

methyl 1-oxido-5,7-dioxo-4-propyl-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate (PubChem CID 15359589) has the molecular formula C10H11N3O5S and a molecular weight of 285.28 g/mol. Its IUPAC name is methyl 1-oxido-5,7-dioxo-4-propyl-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-oxido-5,7-dioxo-4-propyl-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate
PubChem CID15359589
Molecular FormulaC10H11N3O5S
Molecular Weight285.28 g/mol
Exact Mass285.04
IUPAC Namemethyl 1-oxido-5,7-dioxo-4-propyl-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate
SMILESCCCn1c(=O)[nH]c(=O)c2c1sc(C(=O)OC)[n+]2[O-]
InChIInChI=1S/C10H11N3O5S/c1-3-4-12-7-5(6(14)11-10(12)16)13(17)8(19-7)9(15)18-2/h3-4H2,1-2H3,(H,11,14,16)
InChIKeyVJLZPRKVCCUHQJ-UHFFFAOYSA-N
XLogP-0.42
TPSA108.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-oxido-5,7-dioxo-4-propyl-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate?
The IUPAC name of methyl 1-oxido-5,7-dioxo-4-propyl-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate (CID 15359589) is methyl 1-oxido-5,7-dioxo-4-propyl-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate.
What is the SMILES notation for methyl 1-oxido-5,7-dioxo-4-propyl-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate?
The canonical SMILES for methyl 1-oxido-5,7-dioxo-4-propyl-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate is CCCn1c(=O)[nH]c(=O)c2c1sc(C(=O)OC)[n+]2[O-].
What is the InChIKey of methyl 1-oxido-5,7-dioxo-4-propyl-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate?
The InChIKey is VJLZPRKVCCUHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O5S/c1-3-4-12-7-5(6(14)11-10(12)16)13(17)8(19-7)9(15)18-2/h3-4H2,1-2H3,(H,11,14,16).
What are the key properties of methyl 1-oxido-5,7-dioxo-4-propyl-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate?
methyl 1-oxido-5,7-dioxo-4-propyl-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate has a molecular weight of 285.28 g/mol, XLogP of -0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-oxido-5,7-dioxo-4-propyl-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate is sourced from PubChem (CID 15359589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).