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

C12H13ClN2OS — CID 60876047

IUPAC1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-6-methylpyridin-2-one
SMILESCc1cccc(=O)n1CCc1nc(CCl)cs1
InChIInChI=1S/C12H13ClN2OS/c1-9-3-2-4-12(16)15(9)6-5-11-14-10(7-13)8-17-11/h2-4,8H,5-7H2,1H3
InChIKeyNBGHHFLXSJRSRA-UHFFFAOYSA-N
MW268.77 g/mol
LogP2.59
Rot. Bonds4

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

1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-6-methylpyridin-2-one (PubChem CID 60876047) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-6-methylpyridin-2-one.

Molecular Properties

Compound Name1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-6-methylpyridin-2-one
PubChem CID60876047
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Name1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-6-methylpyridin-2-one
SMILESCc1cccc(=O)n1CCc1nc(CCl)cs1
InChIInChI=1S/C12H13ClN2OS/c1-9-3-2-4-12(16)15(9)6-5-11-14-10(7-13)8-17-11/h2-4,8H,5-7H2,1H3
InChIKeyNBGHHFLXSJRSRA-UHFFFAOYSA-N
XLogP2.59
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 52.59
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
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-prop-2-enylacetamide
CID 16767954
2-[4-(Chloromethyl)-1,3-thiazol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 16768045
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N,N-dimethylacetamide
CID 28819683
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N,N-dimethylacetamide hydrochloride
CID 42957732
2-[4-(Chloromethyl)-1,3-thiazol-2-yl]-1-thiomorpholin-4-ylethanone
CID 43137998

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-6-methylpyridin-2-one?
The IUPAC name of 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-6-methylpyridin-2-one (CID 60876047) is 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-6-methylpyridin-2-one.
What is the SMILES notation for 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-6-methylpyridin-2-one?
The canonical SMILES for 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-6-methylpyridin-2-one is Cc1cccc(=O)n1CCc1nc(CCl)cs1.
What is the InChIKey of 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-6-methylpyridin-2-one?
The InChIKey is NBGHHFLXSJRSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c1-9-3-2-4-12(16)15(9)6-5-11-14-10(7-13)8-17-11/h2-4,8H,5-7H2,1H3.
What are the key properties of 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-6-methylpyridin-2-one?
1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-6-methylpyridin-2-one has a molecular weight of 268.77 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-6-methylpyridin-2-one is sourced from PubChem (CID 60876047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).