1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]pyridin-2-one

C13H15ClN2OS — CID 54966901

IUPAC1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]pyridin-2-one
SMILESO=c1ccccn1CCCCc1nc(CCl)cs1
InChIInChI=1S/C13H15ClN2OS/c14-9-11-10-18-12(15-11)5-1-3-7-16-8-4-2-6-13(16)17/h2,4,6,8,10H,1,3,5,7,9H2
InChIKeyOSRCBGWKKWJFHK-UHFFFAOYSA-N
MW282.80 g/mol
LogP3.07
Rot. Bonds6

About 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]pyridin-2-one

1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]pyridin-2-one (PubChem CID 54966901) has the molecular formula C13H15ClN2OS and a molecular weight of 282.80 g/mol. Its IUPAC name is 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]pyridin-2-one.

Molecular Properties

Compound Name1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]pyridin-2-one
PubChem CID54966901
Molecular FormulaC13H15ClN2OS
Molecular Weight282.80 g/mol
Exact Mass282.06
IUPAC Name1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]pyridin-2-one
SMILESO=c1ccccn1CCCCc1nc(CCl)cs1
InChIInChI=1S/C13H15ClN2OS/c14-9-11-10-18-12(15-11)5-1-3-7-16-8-4-2-6-13(16)17/h2,4,6,8,10H,1,3,5,7,9H2
InChIKeyOSRCBGWKKWJFHK-UHFFFAOYSA-N
XLogP3.07
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[4-(Chloromethyl)-1,3-thiazol-2-yl]methyl]-5-(trifluoromethyl)pyridin-2-one
CID 63279867
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
2-[4-(Chloromethyl)-2-thiazolyl]-1-(1-piperidinyl)ethanone
CID 16767872
1-[[4-(Chloromethyl)-1,3-thiazol-2-yl]methyl]pyridin-2-one
CID 43138432
1-[2-[4-(Chloromethyl)-1,3-thiazol-2-yl]ethyl]pyridin-2-one
CID 43138433
1-[3-[4-(Chloromethyl)-1,3-thiazol-2-yl]propyl]pyridin-2-one
CID 43138434
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-pentylacetamide
CID 43295279
2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-1H-pyridazine-3,6-dione
CID 43320570

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]pyridin-2-one?
The IUPAC name of 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]pyridin-2-one (CID 54966901) is 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]pyridin-2-one.
What is the SMILES notation for 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]pyridin-2-one?
The canonical SMILES for 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]pyridin-2-one is O=c1ccccn1CCCCc1nc(CCl)cs1.
What is the InChIKey of 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]pyridin-2-one?
The InChIKey is OSRCBGWKKWJFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2OS/c14-9-11-10-18-12(15-11)5-1-3-7-16-8-4-2-6-13(16)17/h2,4,6,8,10H,1,3,5,7,9H2.
What are the key properties of 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]pyridin-2-one?
1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]pyridin-2-one has a molecular weight of 282.80 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]pyridin-2-one is sourced from PubChem (CID 54966901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).