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

C13H13ClN2OS — CID 2447523

IUPAC2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)Cc1nc(CCl)cs1
InChIInChI=1S/C13H13ClN2OS/c1-9-4-2-3-5-11(9)16-12(17)6-13-15-10(7-14)8-18-13/h2-5,8H,6-7H2,1H3,(H,16,17)
InChIKeyHZBVELBOHCAIDT-UHFFFAOYSA-N
MW280.78 g/mol
LogP3.37
Rot. Bonds4

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

2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide (PubChem CID 2447523) has the molecular formula C13H13ClN2OS and a molecular weight of 280.78 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
PubChem CID2447523
Molecular FormulaC13H13ClN2OS
Molecular Weight280.78 g/mol
Exact Mass280.04
IUPAC Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)Cc1nc(CCl)cs1
InChIInChI=1S/C13H13ClN2OS/c1-9-4-2-3-5-11(9)16-12(17)6-13-15-10(7-14)8-18-13/h2-5,8H,6-7H2,1H3,(H,16,17)
InChIKeyHZBVELBOHCAIDT-UHFFFAOYSA-N
XLogP3.37
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 53.37
H-Bond Donors ≤ 51
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-(2-methylphenyl)acetamide?
The IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide (CID 2447523) is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)Cc1nc(CCl)cs1.
What is the InChIKey of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide?
The InChIKey is HZBVELBOHCAIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2OS/c1-9-4-2-3-5-11(9)16-12(17)6-13-15-10(7-14)8-18-13/h2-5,8H,6-7H2,1H3,(H,16,17).
What are the key properties of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide?
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide has a molecular weight of 280.78 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 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-(2-methylphenyl)acetamide is sourced from PubChem (CID 2447523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).