5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1,3-thiazole

C14H16BrNS — CID 112645336

IUPAC5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1,3-thiazole
SMILESCc1cccc(CC(CBr)Cc2cncs2)c1
InChIInChI=1S/C14H16BrNS/c1-11-3-2-4-12(5-11)6-13(8-15)7-14-9-16-10-17-14/h2-5,9-10,13H,6-8H2,1H3
InChIKeyRTCVPIKLZSHGLQ-UHFFFAOYSA-N
MW310.26 g/mol
LogP4.25
Rot. Bonds5

About 5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1,3-thiazole

5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1,3-thiazole (PubChem CID 112645336) has the molecular formula C14H16BrNS and a molecular weight of 310.26 g/mol. Its IUPAC name is 5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1,3-thiazole.

Molecular Properties

Compound Name5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1,3-thiazole
PubChem CID112645336
Molecular FormulaC14H16BrNS
Molecular Weight310.26 g/mol
Exact Mass309.02
IUPAC Name5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1,3-thiazole
SMILESCc1cccc(CC(CBr)Cc2cncs2)c1
InChIInChI=1S/C14H16BrNS/c1-11-3-2-4-12(5-11)6-13(8-15)7-14-9-16-10-17-14/h2-5,9-10,13H,6-8H2,1H3
InChIKeyRTCVPIKLZSHGLQ-UHFFFAOYSA-N
XLogP4.25
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.26
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylphenyl)-3-(1,3-thiazol-5-yl)propan-2-amine
CID 112642897
1-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-3,5-dimethylbenzene
CID 66042111
2-bromo-5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]thiophene
CID 66041103
3-bromo-5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]pyridine
CID 104813345
5-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-1,3-thiazole
CID 112645332
2-[(3-fluorophenyl)methyl]-3-(1,3-thiazol-5-yl)propan-1-amine
CID 112643958
[4-(3-methylphenyl)-1-(1,3-thiazol-5-yl)butan-2-yl]hydrazine
CID 105332141
1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-3-methylbenzene
CID 66040904
1-(3-methylphenyl)-2-(1,3-thiazol-5-yl)ethanol
CID 112641878
1-[2-(bromomethyl)nonyl]-3-methylbenzene
CID 66041904
1-[2-(bromomethyl)octyl]-3-methylbenzene
CID 66040903
1-[2-(bromomethyl)decyl]-3-methylbenzene
CID 66043712

Frequently Asked Questions

What is the IUPAC name of 5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1,3-thiazole?
The IUPAC name of 5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1,3-thiazole (CID 112645336) is 5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1,3-thiazole.
What is the SMILES notation for 5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1,3-thiazole?
The canonical SMILES for 5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1,3-thiazole is Cc1cccc(CC(CBr)Cc2cncs2)c1.
What is the InChIKey of 5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1,3-thiazole?
The InChIKey is RTCVPIKLZSHGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNS/c1-11-3-2-4-12(5-11)6-13(8-15)7-14-9-16-10-17-14/h2-5,9-10,13H,6-8H2,1H3.
What are the key properties of 5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1,3-thiazole?
5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1,3-thiazole has a molecular weight of 310.26 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1,3-thiazole is sourced from PubChem (CID 112645336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).