5-(3-bromo-2-phenylpropyl)-2-methyl-1,3-thiazole

C13H14BrNS — CID 66042860

IUPAC5-(3-bromo-2-phenylpropyl)-2-methyl-1,3-thiazole
SMILESCc1ncc(CC(CBr)c2ccccc2)s1
InChIInChI=1S/C13H14BrNS/c1-10-15-9-13(16-10)7-12(8-14)11-5-3-2-4-6-11/h2-6,9,12H,7-8H2,1H3
InChIKeyLFVLHYVSWOKFPW-UHFFFAOYSA-N
MW296.23 g/mol
LogP4.17
Rot. Bonds4

About 5-(3-bromo-2-phenylpropyl)-2-methyl-1,3-thiazole

5-(3-bromo-2-phenylpropyl)-2-methyl-1,3-thiazole (PubChem CID 66042860) has the molecular formula C13H14BrNS and a molecular weight of 296.23 g/mol. Its IUPAC name is 5-(3-bromo-2-phenylpropyl)-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-(3-bromo-2-phenylpropyl)-2-methyl-1,3-thiazole
PubChem CID66042860
Molecular FormulaC13H14BrNS
Molecular Weight296.23 g/mol
Exact Mass295.00
IUPAC Name5-(3-bromo-2-phenylpropyl)-2-methyl-1,3-thiazole
SMILESCc1ncc(CC(CBr)c2ccccc2)s1
InChIInChI=1S/C13H14BrNS/c1-10-15-9-13(16-10)7-12(8-14)11-5-3-2-4-6-11/h2-6,9,12H,7-8H2,1H3
InChIKeyLFVLHYVSWOKFPW-UHFFFAOYSA-N
XLogP4.17
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-2-phenylpropyl)-2-methyl-1,3-thiazole?
The IUPAC name of 5-(3-bromo-2-phenylpropyl)-2-methyl-1,3-thiazole (CID 66042860) is 5-(3-bromo-2-phenylpropyl)-2-methyl-1,3-thiazole.
What is the SMILES notation for 5-(3-bromo-2-phenylpropyl)-2-methyl-1,3-thiazole?
The canonical SMILES for 5-(3-bromo-2-phenylpropyl)-2-methyl-1,3-thiazole is Cc1ncc(CC(CBr)c2ccccc2)s1.
What is the InChIKey of 5-(3-bromo-2-phenylpropyl)-2-methyl-1,3-thiazole?
The InChIKey is LFVLHYVSWOKFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNS/c1-10-15-9-13(16-10)7-12(8-14)11-5-3-2-4-6-11/h2-6,9,12H,7-8H2,1H3.
What are the key properties of 5-(3-bromo-2-phenylpropyl)-2-methyl-1,3-thiazole?
5-(3-bromo-2-phenylpropyl)-2-methyl-1,3-thiazole has a molecular weight of 296.23 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-2-phenylpropyl)-2-methyl-1,3-thiazole is sourced from PubChem (CID 66042860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).