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

C12H13ClN2OS — CID 43138434

IUPAC1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]pyridin-2-one
SMILESO=c1ccccn1CCCc1nc(CCl)cs1
InChIInChI=1S/C12H13ClN2OS/c13-8-10-9-17-11(14-10)4-3-7-15-6-2-1-5-12(15)16/h1-2,5-6,9H,3-4,7-8H2
InChIKeySHCYQWLQTQHEHH-UHFFFAOYSA-N
MW268.77 g/mol
LogP2.68
Rot. Bonds5

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

1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]pyridin-2-one (PubChem CID 43138434) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]pyridin-2-one.

Molecular Properties

Compound Name1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]pyridin-2-one
PubChem CID43138434
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Name1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]pyridin-2-one
SMILESO=c1ccccn1CCCc1nc(CCl)cs1
InChIInChI=1S/C12H13ClN2OS/c13-8-10-9-17-11(14-10)4-3-7-15-6-2-1-5-12(15)16/h1-2,5-6,9H,3-4,7-8H2
InChIKeySHCYQWLQTQHEHH-UHFFFAOYSA-N
XLogP2.68
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 52.68
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

CID 63279829
CID 63279829
CID 63279866
CID 63279866
CID 63279867
CID 63279867
CID 81310475
CID 81310475
CID 81319280
CID 81319280
CID 81319405
CID 81319405
CID 99791417
CID 99791417
CID 43138432
CID 43138432
CID 43138433
CID 43138433
CID 43138463
CID 43138463
CID 43320570
CID 43320570
CID 43320588
CID 43320588

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]pyridin-2-one?
The IUPAC name of 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]pyridin-2-one (CID 43138434) is 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]pyridin-2-one.
What is the SMILES notation for 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]pyridin-2-one?
The canonical SMILES for 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]pyridin-2-one is O=c1ccccn1CCCc1nc(CCl)cs1.
What is the InChIKey of 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]pyridin-2-one?
The InChIKey is SHCYQWLQTQHEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c13-8-10-9-17-11(14-10)4-3-7-15-6-2-1-5-12(15)16/h1-2,5-6,9H,3-4,7-8H2.
What are the key properties of 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]pyridin-2-one?
1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]pyridin-2-one has a molecular weight of 268.77 g/mol, XLogP of 2.68, 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]pyridin-2-one is sourced from PubChem (CID 43138434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).