N-(3-hydroxypropyl)-7-methylsulfanyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C11H13N3O3S2 — CID 126470627

IUPACN-(3-hydroxypropyl)-7-methylsulfanyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCSc1nc2sccn2c(=O)c1C(=O)NCCCO
InChIInChI=1S/C11H13N3O3S2/c1-18-9-7(8(16)12-3-2-5-15)10(17)14-4-6-19-11(14)13-9/h4,6,15H,2-3,5H2,1H3,(H,12,16)
InChIKeyATCQYYDUGVFOPD-UHFFFAOYSA-N
MW299.38 g/mol
LogP0.59
Rot. Bonds5

About N-(3-hydroxypropyl)-7-methylsulfanyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

N-(3-hydroxypropyl)-7-methylsulfanyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126470627) has the molecular formula C11H13N3O3S2 and a molecular weight of 299.38 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-7-methylsulfanyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxypropyl)-7-methylsulfanyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID126470627
Molecular FormulaC11H13N3O3S2
Molecular Weight299.38 g/mol
Exact Mass299.04
IUPAC NameN-(3-hydroxypropyl)-7-methylsulfanyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCSc1nc2sccn2c(=O)c1C(=O)NCCCO
InChIInChI=1S/C11H13N3O3S2/c1-18-9-7(8(16)12-3-2-5-15)10(17)14-4-6-19-11(14)13-9/h4,6,15H,2-3,5H2,1H3,(H,12,16)
InChIKeyATCQYYDUGVFOPD-UHFFFAOYSA-N
XLogP0.59
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 50.59
H-Bond Donors ≤ 52
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 N-(3-hydroxypropyl)-7-methylsulfanyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(3-hydroxypropyl)-7-methylsulfanyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126470627) is N-(3-hydroxypropyl)-7-methylsulfanyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(3-hydroxypropyl)-7-methylsulfanyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(3-hydroxypropyl)-7-methylsulfanyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CSc1nc2sccn2c(=O)c1C(=O)NCCCO.
What is the InChIKey of N-(3-hydroxypropyl)-7-methylsulfanyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is ATCQYYDUGVFOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S2/c1-18-9-7(8(16)12-3-2-5-15)10(17)14-4-6-19-11(14)13-9/h4,6,15H,2-3,5H2,1H3,(H,12,16).
What are the key properties of N-(3-hydroxypropyl)-7-methylsulfanyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
N-(3-hydroxypropyl)-7-methylsulfanyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 299.38 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxypropyl)-7-methylsulfanyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126470627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).