5-[3-(bromomethyl)-4-(3-methoxyphenyl)butyl]-4-methyl-1,3-thiazole

C16H20BrNOS — CID 66041537

IUPAC5-[3-(bromomethyl)-4-(3-methoxyphenyl)butyl]-4-methyl-1,3-thiazole
SMILESCOc1cccc(CC(CBr)CCc2scnc2C)c1
InChIInChI=1S/C16H20BrNOS/c1-12-16(20-11-18-12)7-6-14(10-17)8-13-4-3-5-15(9-13)19-2/h3-5,9,11,14H,6-8,10H2,1-2H3
InChIKeyQYESASRZSAOGDY-UHFFFAOYSA-N
MW354.31 g/mol
LogP4.65
Rot. Bonds7

About 5-[3-(bromomethyl)-4-(3-methoxyphenyl)butyl]-4-methyl-1,3-thiazole

5-[3-(bromomethyl)-4-(3-methoxyphenyl)butyl]-4-methyl-1,3-thiazole (PubChem CID 66041537) has the molecular formula C16H20BrNOS and a molecular weight of 354.31 g/mol. Its IUPAC name is 5-[3-(bromomethyl)-4-(3-methoxyphenyl)butyl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[3-(bromomethyl)-4-(3-methoxyphenyl)butyl]-4-methyl-1,3-thiazole
PubChem CID66041537
Molecular FormulaC16H20BrNOS
Molecular Weight354.31 g/mol
Exact Mass353.04
IUPAC Name5-[3-(bromomethyl)-4-(3-methoxyphenyl)butyl]-4-methyl-1,3-thiazole
SMILESCOc1cccc(CC(CBr)CCc2scnc2C)c1
InChIInChI=1S/C16H20BrNOS/c1-12-16(20-11-18-12)7-6-14(10-17)8-13-4-3-5-15(9-13)19-2/h3-5,9,11,14H,6-8,10H2,1-2H3
InChIKeyQYESASRZSAOGDY-UHFFFAOYSA-N
XLogP4.65
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[3-(bromomethyl)-4-(3-methoxyphenyl)butyl]-4-methyl-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[3-(chloromethyl)-4-(4-methoxyphenyl)butyl]-4-methyl-1,3-thiazole
CID 66036397
2-[(4-methoxyphenyl)methyl]-4-(4-methyl-1,3-thiazol-5-yl)butan-1-amine
CID 62530583
1-[2-(bromomethyl)-5,5-dimethylhexyl]-3-methoxybenzene
CID 66041331
1-[2-(bromomethyl)-5-methoxypentyl]-3-methoxybenzene
CID 66041333
1-[2-(bromomethyl)-4-tert-butylsulfonylbutyl]-3-methoxybenzene
CID 106734632
N-[2-(3-methoxyphenyl)ethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
CID 56906594
2-methoxy-N-[[3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]ethanamine
CID 63056921
1-[2-(bromomethyl)-4-methylhexyl]-3-methoxybenzene
CID 66043341
5-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-4-chloro-1,3-dimethylpyrazole
CID 66043139
2-methyl-N-[[3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]propan-1-amine
CID 63056913
2-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-5-chlorothiophene
CID 66043340
1-[(2S)-2-bromopropyl]-3-methoxybenzene
CID 129368805

Frequently Asked Questions

What is the IUPAC name of 5-[3-(bromomethyl)-4-(3-methoxyphenyl)butyl]-4-methyl-1,3-thiazole?
The IUPAC name of 5-[3-(bromomethyl)-4-(3-methoxyphenyl)butyl]-4-methyl-1,3-thiazole (CID 66041537) is 5-[3-(bromomethyl)-4-(3-methoxyphenyl)butyl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 5-[3-(bromomethyl)-4-(3-methoxyphenyl)butyl]-4-methyl-1,3-thiazole?
The canonical SMILES for 5-[3-(bromomethyl)-4-(3-methoxyphenyl)butyl]-4-methyl-1,3-thiazole is COc1cccc(CC(CBr)CCc2scnc2C)c1.
What is the InChIKey of 5-[3-(bromomethyl)-4-(3-methoxyphenyl)butyl]-4-methyl-1,3-thiazole?
The InChIKey is QYESASRZSAOGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNOS/c1-12-16(20-11-18-12)7-6-14(10-17)8-13-4-3-5-15(9-13)19-2/h3-5,9,11,14H,6-8,10H2,1-2H3.
What are the key properties of 5-[3-(bromomethyl)-4-(3-methoxyphenyl)butyl]-4-methyl-1,3-thiazole?
5-[3-(bromomethyl)-4-(3-methoxyphenyl)butyl]-4-methyl-1,3-thiazole has a molecular weight of 354.31 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(bromomethyl)-4-(3-methoxyphenyl)butyl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 66041537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).