3-(iodomethyl)-5-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-7-one

C8H9IN2OS — CID 14940029

IUPAC3-(iodomethyl)-5-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILESCc1cc(=O)nc2n1C(CI)CS2
InChIInChI=1S/C8H9IN2OS/c1-5-2-7(12)10-8-11(5)6(3-9)4-13-8/h2,6H,3-4H2,1H3
InChIKeyIQWDAJXJLDOCEG-UHFFFAOYSA-N
MW308.14 g/mol
LogP1.63
Rot. Bonds1

About 3-(iodomethyl)-5-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-7-one

3-(iodomethyl)-5-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-7-one (PubChem CID 14940029) has the molecular formula C8H9IN2OS and a molecular weight of 308.14 g/mol. Its IUPAC name is 3-(iodomethyl)-5-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-(iodomethyl)-5-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-7-one
PubChem CID14940029
Molecular FormulaC8H9IN2OS
Molecular Weight308.14 g/mol
Exact Mass307.95
IUPAC Name3-(iodomethyl)-5-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILESCc1cc(=O)nc2n1C(CI)CS2
InChIInChI=1S/C8H9IN2OS/c1-5-2-7(12)10-8-11(5)6(3-9)4-13-8/h2,6H,3-4H2,1H3
InChIKeyIQWDAJXJLDOCEG-UHFFFAOYSA-N
XLogP1.63
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.14
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(iodomethyl)-5-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 3-(iodomethyl)-5-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-7-one (CID 14940029) is 3-(iodomethyl)-5-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 3-(iodomethyl)-5-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 3-(iodomethyl)-5-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-7-one is Cc1cc(=O)nc2n1C(CI)CS2.
What is the InChIKey of 3-(iodomethyl)-5-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is IQWDAJXJLDOCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IN2OS/c1-5-2-7(12)10-8-11(5)6(3-9)4-13-8/h2,6H,3-4H2,1H3.
What are the key properties of 3-(iodomethyl)-5-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
3-(iodomethyl)-5-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 308.14 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(iodomethyl)-5-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 14940029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).