1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6-methylpyridin-2-one

C13H15ClN2OS — CID 60876046

IUPAC1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6-methylpyridin-2-one
SMILESCc1cccc(=O)n1CCCc1nc(CCl)cs1
InChIInChI=1S/C13H15ClN2OS/c1-10-4-2-6-13(17)16(10)7-3-5-12-15-11(8-14)9-18-12/h2,4,6,9H,3,5,7-8H2,1H3
InChIKeyAAFICIXIJKZIJO-UHFFFAOYSA-N
MW282.80 g/mol
LogP2.98
Rot. Bonds5

About 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6-methylpyridin-2-one

1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6-methylpyridin-2-one (PubChem CID 60876046) has the molecular formula C13H15ClN2OS and a molecular weight of 282.80 g/mol. Its IUPAC name is 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6-methylpyridin-2-one.

Molecular Properties

Compound Name1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6-methylpyridin-2-one
PubChem CID60876046
Molecular FormulaC13H15ClN2OS
Molecular Weight282.80 g/mol
Exact Mass282.06
IUPAC Name1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6-methylpyridin-2-one
SMILESCc1cccc(=O)n1CCCc1nc(CCl)cs1
InChIInChI=1S/C13H15ClN2OS/c1-10-4-2-6-13(17)16(10)7-3-5-12-15-11(8-14)9-18-12/h2,4,6,9H,3,5,7-8H2,1H3
InChIKeyAAFICIXIJKZIJO-UHFFFAOYSA-N
XLogP2.98
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-(Chloromethyl)-1,3-thiazol-2-yl]propyl]-5-(trifluoromethyl)pyridin-2-one
CID 63279829
1-[2-[4-(Chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-(trifluoromethyl)pyridin-2-one
CID 63279866
1-[3-[4-(Chloromethyl)-1,3-thiazol-2-yl]propyl]-6-(trifluoromethyl)pyridin-2-one
CID 81310475
1-[2-[4-(Chloromethyl)-1,3-thiazol-2-yl]ethyl]-6-(trifluoromethyl)pyridin-2-one
CID 81319280
1-[[4-(Chloromethyl)-1,3-thiazol-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one
CID 81319405
5-Fluoro-1-[(4-methyl-1,3-thiazol-2-yl)methyl]pyridin-2-one
CID 99791417
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N,N-diethylacetamide
CID 16767824
N,N-dibutyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide
CID 43138001
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N,N-dipropylacetamide
CID 43138035
N-butyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methylacetamide
CID 43138057
N-butyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-ethylacetamide
CID 43138059
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-propan-2-ylacetamide
CID 43138061

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6-methylpyridin-2-one?
The IUPAC name of 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6-methylpyridin-2-one (CID 60876046) is 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6-methylpyridin-2-one.
What is the SMILES notation for 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6-methylpyridin-2-one?
The canonical SMILES for 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6-methylpyridin-2-one is Cc1cccc(=O)n1CCCc1nc(CCl)cs1.
What is the InChIKey of 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6-methylpyridin-2-one?
The InChIKey is AAFICIXIJKZIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2OS/c1-10-4-2-6-13(17)16(10)7-3-5-12-15-11(8-14)9-18-12/h2,4,6,9H,3,5,7-8H2,1H3.
What are the key properties of 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6-methylpyridin-2-one?
1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6-methylpyridin-2-one has a molecular weight of 282.80 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6-methylpyridin-2-one is sourced from PubChem (CID 60876046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).