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

C13H12BrClN2O2S — CID 82860270

IUPACN-(4-bromo-3-methoxyphenyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide
SMILESCOc1cc(NC(=O)Cc2nc(CCl)cs2)ccc1Br
InChIInChI=1S/C13H12BrClN2O2S/c1-19-11-4-8(2-3-10(11)14)16-12(18)5-13-17-9(6-15)7-20-13/h2-4,7H,5-6H2,1H3,(H,16,18)
InChIKeyZHDLNRPHDRDXSL-UHFFFAOYSA-N
MW375.68 g/mol
LogP3.83
Rot. Bonds5

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

N-(4-bromo-3-methoxyphenyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 82860270) has the molecular formula C13H12BrClN2O2S and a molecular weight of 375.68 g/mol. Its IUPAC name is N-(4-bromo-3-methoxyphenyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-3-methoxyphenyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide
PubChem CID82860270
Molecular FormulaC13H12BrClN2O2S
Molecular Weight375.68 g/mol
Exact Mass373.95
IUPAC NameN-(4-bromo-3-methoxyphenyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide
SMILESCOc1cc(NC(=O)Cc2nc(CCl)cs2)ccc1Br
InChIInChI=1S/C13H12BrClN2O2S/c1-19-11-4-8(2-3-10(11)14)16-12(18)5-13-17-9(6-15)7-20-13/h2-4,7H,5-6H2,1H3,(H,16,18)
InChIKeyZHDLNRPHDRDXSL-UHFFFAOYSA-N
XLogP3.83
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.68
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3,4-dimethoxyphenyl)acetamide
CID 43320057
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-(2,4,6-tribromophenyl)acetamide
CID 43319976
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 43320061
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-(4-chlorophenyl)acetamide
CID 43244296
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-iodophenyl)acetamide
CID 43319978
N-(2-bromo-5-fluorophenyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide
CID 107629357
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-methylsulfonylphenyl)acetamide
CID 43320120
N-(3,4-dimethoxyphenyl)-2-[2-(2-pyridin-2-ylethyl)-1,3-thiazol-4-yl]acetamide
CID 110389581
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-methoxy-2-methylphenyl)acetamide
CID 62872274
2-(2-benzyl-1,3-thiazol-4-yl)-N-(3,4-dimethoxyphenyl)acetamide
CID 39896236

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methoxyphenyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-(4-bromo-3-methoxyphenyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide (CID 82860270) is N-(4-bromo-3-methoxyphenyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-(4-bromo-3-methoxyphenyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-(4-bromo-3-methoxyphenyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide is COc1cc(NC(=O)Cc2nc(CCl)cs2)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methoxyphenyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is ZHDLNRPHDRDXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2O2S/c1-19-11-4-8(2-3-10(11)14)16-12(18)5-13-17-9(6-15)7-20-13/h2-4,7H,5-6H2,1H3,(H,16,18).
What are the key properties of N-(4-bromo-3-methoxyphenyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide?
N-(4-bromo-3-methoxyphenyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 375.68 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methoxyphenyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 82860270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).