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

C13H13ClN2O3S2 — CID 43320120

IUPAC2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-methylsulfonylphenyl)acetamide
SMILESCS(=O)(=O)c1ccc(NC(=O)Cc2nc(CCl)cs2)cc1
InChIInChI=1S/C13H13ClN2O3S2/c1-21(18,19)11-4-2-9(3-5-11)15-12(17)6-13-16-10(7-14)8-20-13/h2-5,8H,6-7H2,1H3,(H,15,17)
InChIKeyBCMPEXGDQCEBKW-UHFFFAOYSA-N
MW344.85 g/mol
LogP2.47
Rot. Bonds5

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

2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-methylsulfonylphenyl)acetamide (PubChem CID 43320120) has the molecular formula C13H13ClN2O3S2 and a molecular weight of 344.85 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-methylsulfonylphenyl)acetamide
PubChem CID43320120
Molecular FormulaC13H13ClN2O3S2
Molecular Weight344.85 g/mol
Exact Mass344.01
IUPAC Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-methylsulfonylphenyl)acetamide
SMILESCS(=O)(=O)c1ccc(NC(=O)Cc2nc(CCl)cs2)cc1
InChIInChI=1S/C13H13ClN2O3S2/c1-21(18,19)11-4-2-9(3-5-11)15-12(17)6-13-16-10(7-14)8-20-13/h2-5,8H,6-7H2,1H3,(H,15,17)
InChIKeyBCMPEXGDQCEBKW-UHFFFAOYSA-N
XLogP2.47
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.85
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-chlorophenyl)acetamide
CID 43244296
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-iodophenyl)acetamide
CID 43319978
2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-(4-methylsulfonylphenyl)acetamide
CID 17498942
N-(3-bromo-4-methylphenyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide
CID 63334584
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-fluoro-3-methylphenyl)acetamide
CID 62812228
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 43320057
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methylacetamide
CID 16768117
2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-(4-methylsulfonylphenyl)acetamide
CID 9455853
N-(4-bromo-3-methoxyphenyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide
CID 82860270
N-(4-tert-butylphenyl)-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]acetamide
CID 82155172
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(3-ethylpentan-3-yl)acetamide
CID 65042316
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2,4,6-tribromophenyl)acetamide
CID 43319976

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-methylsulfonylphenyl)acetamide?
The IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-methylsulfonylphenyl)acetamide (CID 43320120) is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-methylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-methylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-methylsulfonylphenyl)acetamide is CS(=O)(=O)c1ccc(NC(=O)Cc2nc(CCl)cs2)cc1.
What is the InChIKey of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-methylsulfonylphenyl)acetamide?
The InChIKey is BCMPEXGDQCEBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3S2/c1-21(18,19)11-4-2-9(3-5-11)15-12(17)6-13-16-10(7-14)8-20-13/h2-5,8H,6-7H2,1H3,(H,15,17).
What are the key properties of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-methylsulfonylphenyl)acetamide?
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-methylsulfonylphenyl)acetamide has a molecular weight of 344.85 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 43320120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).