1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-(trifluoromethyl)pyridin-2-one

C12H10ClF3N2OS — CID 63279866

IUPAC1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESO=c1ccc(C(F)(F)F)cn1CCc1nc(CCl)cs1
InChIInChI=1S/C12H10ClF3N2OS/c13-5-9-7-20-10(17-9)3-4-18-6-8(12(14,15)16)1-2-11(18)19/h1-2,6-7H,3-5H2
InChIKeyACLFOYUEYVAKJM-UHFFFAOYSA-N
MW322.74 g/mol
LogP3.31
Rot. Bonds4

About 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-(trifluoromethyl)pyridin-2-one

1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 63279866) has the molecular formula C12H10ClF3N2OS and a molecular weight of 322.74 g/mol. Its IUPAC name is 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-(trifluoromethyl)pyridin-2-one
PubChem CID63279866
Molecular FormulaC12H10ClF3N2OS
Molecular Weight322.74 g/mol
Exact Mass322.02
IUPAC Name1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESO=c1ccc(C(F)(F)F)cn1CCc1nc(CCl)cs1
InChIInChI=1S/C12H10ClF3N2OS/c13-5-9-7-20-10(17-9)3-4-18-6-8(12(14,15)16)1-2-11(18)19/h1-2,6-7H,3-5H2
InChIKeyACLFOYUEYVAKJM-UHFFFAOYSA-N
XLogP3.31
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.74
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-(trifluoromethyl)pyridin-2-one (CID 63279866) is 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-(trifluoromethyl)pyridin-2-one is O=c1ccc(C(F)(F)F)cn1CCc1nc(CCl)cs1.
What is the InChIKey of 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is ACLFOYUEYVAKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N2OS/c13-5-9-7-20-10(17-9)3-4-18-6-8(12(14,15)16)1-2-11(18)19/h1-2,6-7H,3-5H2.
What are the key properties of 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-(trifluoromethyl)pyridin-2-one?
1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 322.74 g/mol, XLogP of 3.31, 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]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 63279866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).