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

C15H16Br3NS — CID 79456011

IUPAC5-[4-bromo-3-(bromomethyl)-3-(3-bromophenyl)butyl]-4-methyl-1,3-thiazole
SMILESCc1ncsc1CCC(CBr)(CBr)c1cccc(Br)c1
InChIInChI=1S/C15H16Br3NS/c1-11-14(20-10-19-11)5-6-15(8-16,9-17)12-3-2-4-13(18)7-12/h2-4,7,10H,5-6,8-9H2,1H3
InChIKeyYCCJAZWYJBADEK-UHFFFAOYSA-N
MW482.08 g/mol
LogP5.87
Rot. Bonds6

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

5-[4-bromo-3-(bromomethyl)-3-(3-bromophenyl)butyl]-4-methyl-1,3-thiazole (PubChem CID 79456011) has the molecular formula C15H16Br3NS and a molecular weight of 482.08 g/mol. Its IUPAC name is 5-[4-bromo-3-(bromomethyl)-3-(3-bromophenyl)butyl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[4-bromo-3-(bromomethyl)-3-(3-bromophenyl)butyl]-4-methyl-1,3-thiazole
PubChem CID79456011
Molecular FormulaC15H16Br3NS
Molecular Weight482.08 g/mol
Exact Mass478.86
IUPAC Name5-[4-bromo-3-(bromomethyl)-3-(3-bromophenyl)butyl]-4-methyl-1,3-thiazole
SMILESCc1ncsc1CCC(CBr)(CBr)c1cccc(Br)c1
InChIInChI=1S/C15H16Br3NS/c1-11-14(20-10-19-11)5-6-15(8-16,9-17)12-3-2-4-13(18)7-12/h2-4,7,10H,5-6,8-9H2,1H3
InChIKeyYCCJAZWYJBADEK-UHFFFAOYSA-N
XLogP5.87
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.08
LogP ≤ 55.87
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

4-Benzyl-5-bromo-1,3-thiazole
CID 151110757
4-Methyl-5-phenylthiazole
CID 21709653
5-(3-Bromo-4-fluorophenyl)-2,4-dimethyl-1,3-thiazole
CID 70272956
5-(4-Fluoro-3-methylbromanuidylphenyl)-2,4-dimethyl-1,3-thiazole
CID 163580088
5-[3-(Bromomethyl)-4-(4-fluorophenyl)butyl]-4-methyl-1,3-thiazole
CID 66042282
5-[3-(Bromomethyl)-4-(3-fluorophenyl)butyl]-4-methyl-1,3-thiazole
CID 66043319
5-[4-Bromo-3-(3-fluorophenyl)butyl]-4-methyl-1,3-thiazole
CID 79433212
5-[4-Bromo-3-(4-fluorophenyl)butyl]-4-methyl-1,3-thiazole
CID 79434827
5-[4-Bromo-3-(2-fluorophenyl)butyl]-4-methyl-1,3-thiazole
CID 79455230
4-[3-Bromo-2-(bromomethyl)-2-(4-fluorophenyl)propyl]-1,3-thiazole
CID 79455658
4-[3-Bromo-2-(bromomethyl)-2-(2-fluorophenyl)propyl]-1,3-thiazole
CID 79455678
5-[4-Bromo-3-(bromomethyl)-3-(3-fluorophenyl)butyl]-4-methyl-1,3-thiazole
CID 79455908

Frequently Asked Questions

What is the IUPAC name of 5-[4-bromo-3-(bromomethyl)-3-(3-bromophenyl)butyl]-4-methyl-1,3-thiazole?
The IUPAC name of 5-[4-bromo-3-(bromomethyl)-3-(3-bromophenyl)butyl]-4-methyl-1,3-thiazole (CID 79456011) is 5-[4-bromo-3-(bromomethyl)-3-(3-bromophenyl)butyl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 5-[4-bromo-3-(bromomethyl)-3-(3-bromophenyl)butyl]-4-methyl-1,3-thiazole?
The canonical SMILES for 5-[4-bromo-3-(bromomethyl)-3-(3-bromophenyl)butyl]-4-methyl-1,3-thiazole is Cc1ncsc1CCC(CBr)(CBr)c1cccc(Br)c1.
What is the InChIKey of 5-[4-bromo-3-(bromomethyl)-3-(3-bromophenyl)butyl]-4-methyl-1,3-thiazole?
The InChIKey is YCCJAZWYJBADEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Br3NS/c1-11-14(20-10-19-11)5-6-15(8-16,9-17)12-3-2-4-13(18)7-12/h2-4,7,10H,5-6,8-9H2,1H3.
What are the key properties of 5-[4-bromo-3-(bromomethyl)-3-(3-bromophenyl)butyl]-4-methyl-1,3-thiazole?
5-[4-bromo-3-(bromomethyl)-3-(3-bromophenyl)butyl]-4-methyl-1,3-thiazole has a molecular weight of 482.08 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-bromo-3-(bromomethyl)-3-(3-bromophenyl)butyl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 79456011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).