2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-4,5-dimethyl-1,3-thiazole

C13H13BrClNOS — CID 113276966

IUPAC2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-4,5-dimethyl-1,3-thiazole
SMILESCc1nc(COc2cccc(Cl)c2CBr)sc1C
InChIInChI=1S/C13H13BrClNOS/c1-8-9(2)18-13(16-8)7-17-12-5-3-4-11(15)10(12)6-14/h3-5H,6-7H2,1-2H3
InChIKeyIZFYWELRCOTGIP-UHFFFAOYSA-N
MW346.68 g/mol
LogP4.89
Rot. Bonds4

About 2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-4,5-dimethyl-1,3-thiazole

2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-4,5-dimethyl-1,3-thiazole (PubChem CID 113276966) has the molecular formula C13H13BrClNOS and a molecular weight of 346.68 g/mol. Its IUPAC name is 2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-4,5-dimethyl-1,3-thiazole.

Molecular Properties

Compound Name2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-4,5-dimethyl-1,3-thiazole
PubChem CID113276966
Molecular FormulaC13H13BrClNOS
Molecular Weight346.68 g/mol
Exact Mass344.96
IUPAC Name2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-4,5-dimethyl-1,3-thiazole
SMILESCc1nc(COc2cccc(Cl)c2CBr)sc1C
InChIInChI=1S/C13H13BrClNOS/c1-8-9(2)18-13(16-8)7-17-12-5-3-4-11(15)10(12)6-14/h3-5H,6-7H2,1-2H3
InChIKeyIZFYWELRCOTGIP-UHFFFAOYSA-N
XLogP4.89
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.68
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(bromomethyl)-1-chloro-3-[(4-methylphenyl)methoxy]benzene
CID 113277003
1-[3-chloro-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]phenyl]-N-methylmethanamine
CID 112608679
3-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]-2-methylbenzoic acid
CID 82827217
3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]thiophene
CID 114320906
2-(bromomethyl)-1-chloro-3-[(2,5-dimethylphenyl)methoxy]benzene
CID 113276988
1-(2,6-dichlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanamine
CID 105019614
2-(bromomethyl)-1-chloro-3-[2-(4-methoxyphenoxy)ethoxy]benzene
CID 114320878
2-[2-[(2-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]acetonitrile
CID 82426179
2-[(5-bromo-2-fluorophenoxy)methyl]-4,5-dimethyl-1,3-thiazole
CID 113353826
methyl 3-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]pyridine-2-carboxylate
CID 71909586
2,3-dichloro-4-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]benzenesulfonamide
CID 82912874
2,5-dichloro-4-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]benzenesulfonamide
CID 82912914

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-4,5-dimethyl-1,3-thiazole?
The IUPAC name of 2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-4,5-dimethyl-1,3-thiazole (CID 113276966) is 2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-4,5-dimethyl-1,3-thiazole.
What is the SMILES notation for 2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-4,5-dimethyl-1,3-thiazole?
The canonical SMILES for 2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-4,5-dimethyl-1,3-thiazole is Cc1nc(COc2cccc(Cl)c2CBr)sc1C.
What is the InChIKey of 2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-4,5-dimethyl-1,3-thiazole?
The InChIKey is IZFYWELRCOTGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNOS/c1-8-9(2)18-13(16-8)7-17-12-5-3-4-11(15)10(12)6-14/h3-5H,6-7H2,1-2H3.
What are the key properties of 2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-4,5-dimethyl-1,3-thiazole?
2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-4,5-dimethyl-1,3-thiazole has a molecular weight of 346.68 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-4,5-dimethyl-1,3-thiazole is sourced from PubChem (CID 113276966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).