2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N,N-dimethylacetamide

C8H11ClN2OS — CID 28819683

IUPAC2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cc1nc(CCl)cs1
InChIInChI=1S/C8H11ClN2OS/c1-11(2)8(12)3-7-10-6(4-9)5-13-7/h5H,3-4H2,1-2H3
InChIKeyPEKLALMWHHXMKL-UHFFFAOYSA-N
MW218.71 g/mol
LogP1.51
Rot. Bonds3

About 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N,N-dimethylacetamide

2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N,N-dimethylacetamide (PubChem CID 28819683) has the molecular formula C8H11ClN2OS and a molecular weight of 218.71 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N,N-dimethylacetamide
PubChem CID28819683
Molecular FormulaC8H11ClN2OS
Molecular Weight218.71 g/mol
Exact Mass218.03
IUPAC Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cc1nc(CCl)cs1
InChIInChI=1S/C8H11ClN2OS/c1-11(2)8(12)3-7-10-6(4-9)5-13-7/h5H,3-4H2,1-2H3
InChIKeyPEKLALMWHHXMKL-UHFFFAOYSA-N
XLogP1.51
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.71
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N,N-dimethylacetamide (CID 28819683) is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N,N-dimethylacetamide is CN(C)C(=O)Cc1nc(CCl)cs1.
What is the InChIKey of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N,N-dimethylacetamide?
The InChIKey is PEKLALMWHHXMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2OS/c1-11(2)8(12)3-7-10-6(4-9)5-13-7/h5H,3-4H2,1-2H3.
What are the key properties of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N,N-dimethylacetamide?
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N,N-dimethylacetamide has a molecular weight of 218.71 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 28819683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).