3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile

C9H7N3OS — CID 82396317

IUPAC3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
SMILESCc1nc2scc(C)n2c(=O)c1C#N
InChIInChI=1S/C9H7N3OS/c1-5-4-14-9-11-6(2)7(3-10)8(13)12(5)9/h4H,1-2H3
InChIKeyNBDMLDFMTWHCRK-UHFFFAOYSA-N
MW205.24 g/mol
LogP1.24
Rot. Bonds

About 3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile

3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile (PubChem CID 82396317) has the molecular formula C9H7N3OS and a molecular weight of 205.24 g/mol. Its IUPAC name is 3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
PubChem CID82396317
Molecular FormulaC9H7N3OS
Molecular Weight205.24 g/mol
Exact Mass205.03
IUPAC Name3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
SMILESCc1nc2scc(C)n2c(=O)c1C#N
InChIInChI=1S/C9H7N3OS/c1-5-4-14-9-11-6(2)7(3-10)8(13)12(5)9/h4H,1-2H3
InChIKeyNBDMLDFMTWHCRK-UHFFFAOYSA-N
XLogP1.24
TPSA58.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.24
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The IUPAC name of 3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile (CID 82396317) is 3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile is Cc1nc2scc(C)n2c(=O)c1C#N.
What is the InChIKey of 3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The InChIKey is NBDMLDFMTWHCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3OS/c1-5-4-14-9-11-6(2)7(3-10)8(13)12(5)9/h4H,1-2H3.
What are the key properties of 3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile has a molecular weight of 205.24 g/mol, XLogP of 1.24, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 82396317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).