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

C14H17ClN2OS — CID 63172783

IUPAC1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpyridin-2-one
SMILESCc1cccn(CCCCc2nc(CCl)cs2)c1=O
InChIInChI=1S/C14H17ClN2OS/c1-11-5-4-8-17(14(11)18)7-3-2-6-13-16-12(9-15)10-19-13/h4-5,8,10H,2-3,6-7,9H2,1H3
InChIKeyAPIALFYCUDPEIL-UHFFFAOYSA-N
MW296.82 g/mol
LogP3.37
Rot. Bonds6

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

1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpyridin-2-one (PubChem CID 63172783) has the molecular formula C14H17ClN2OS and a molecular weight of 296.82 g/mol. Its IUPAC name is 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpyridin-2-one.

Molecular Properties

Compound Name1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpyridin-2-one
PubChem CID63172783
Molecular FormulaC14H17ClN2OS
Molecular Weight296.82 g/mol
Exact Mass296.08
IUPAC Name1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpyridin-2-one
SMILESCc1cccn(CCCCc2nc(CCl)cs2)c1=O
InChIInChI=1S/C14H17ClN2OS/c1-11-5-4-8-17(14(11)18)7-3-2-6-13-16-12(9-15)10-19-13/h4-5,8,10H,2-3,6-7,9H2,1H3
InChIKeyAPIALFYCUDPEIL-UHFFFAOYSA-N
XLogP3.37
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.82
LogP ≤ 53.37
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpyridin-2-one?
The IUPAC name of 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpyridin-2-one (CID 63172783) is 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpyridin-2-one.
What is the SMILES notation for 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpyridin-2-one?
The canonical SMILES for 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpyridin-2-one is Cc1cccn(CCCCc2nc(CCl)cs2)c1=O.
What is the InChIKey of 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpyridin-2-one?
The InChIKey is APIALFYCUDPEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2OS/c1-11-5-4-8-17(14(11)18)7-3-2-6-13-16-12(9-15)10-19-13/h4-5,8,10H,2-3,6-7,9H2,1H3.
What are the key properties of 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpyridin-2-one?
1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpyridin-2-one has a molecular weight of 296.82 g/mol, XLogP of 3.37, 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]-3-methylpyridin-2-one is sourced from PubChem (CID 63172783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).