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

C13H14BrNS — CID 104846594

IUPAC5-(3-bromo-2-methyl-3-phenylpropyl)-1,3-thiazole
SMILESCC(Cc1cncs1)C(Br)c1ccccc1
InChIInChI=1S/C13H14BrNS/c1-10(7-12-8-15-9-16-12)13(14)11-5-3-2-4-6-11/h2-6,8-10,13H,7H2,1H3
InChIKeyUGSPEXGBIQFJCR-UHFFFAOYSA-N
MW296.23 g/mol
LogP4.46
Rot. Bonds4

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

5-(3-bromo-2-methyl-3-phenylpropyl)-1,3-thiazole (PubChem CID 104846594) has the molecular formula C13H14BrNS and a molecular weight of 296.23 g/mol. Its IUPAC name is 5-(3-bromo-2-methyl-3-phenylpropyl)-1,3-thiazole.

Molecular Properties

Compound Name5-(3-bromo-2-methyl-3-phenylpropyl)-1,3-thiazole
PubChem CID104846594
Molecular FormulaC13H14BrNS
Molecular Weight296.23 g/mol
Exact Mass295.00
IUPAC Name5-(3-bromo-2-methyl-3-phenylpropyl)-1,3-thiazole
SMILESCC(Cc1cncs1)C(Br)c1ccccc1
InChIInChI=1S/C13H14BrNS/c1-10(7-12-8-15-9-16-12)13(14)11-5-3-2-4-6-11/h2-6,8-10,13H,7H2,1H3
InChIKeyUGSPEXGBIQFJCR-UHFFFAOYSA-N
XLogP4.46
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 ≤ 54.46
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

(1R)-1-phenyl-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 81351888
1-bromo-4-(3-bromo-2-methyl-3-phenylpropyl)benzene
CID 113460202
1-(1,3-thiazol-5-yl)propan-2-amine
CID 60748054
1-ethoxy-N-ethyl-1-phenyl-3-(1,3-thiazol-5-yl)propan-2-amine
CID 116773805
1-phenyl-4-(1,3-thiazol-5-yl)butan-1-ol
CID 112644716
1-ethoxy-1-phenyl-N-propyl-3-(1,3-thiazol-5-yl)propan-2-amine
CID 116773875
2-(3-bromophenyl)-3-(1,3-thiazol-5-yl)propanoic acid
CID 112641517
3,3-dimethyl-1-phenyl-N-(1,3-thiazol-5-ylmethyl)butan-1-amine
CID 55109666
1-phenyl-1-pyridin-4-yl-N-(1,3-thiazol-5-ylmethyl)methanamine
CID 115732172
5-[2-(3-bromophenyl)-3-chloropropyl]-1,3-thiazole
CID 112645361
1-(2-bromophenyl)sulfanyl-3-(1,3-thiazol-5-yl)propan-2-ol
CID 112642586
1-(2-methylphenyl)-1-phenyl-N-(1,3-thiazol-5-ylmethyl)methanamine
CID 104585372

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-2-methyl-3-phenylpropyl)-1,3-thiazole?
The IUPAC name of 5-(3-bromo-2-methyl-3-phenylpropyl)-1,3-thiazole (CID 104846594) is 5-(3-bromo-2-methyl-3-phenylpropyl)-1,3-thiazole.
What is the SMILES notation for 5-(3-bromo-2-methyl-3-phenylpropyl)-1,3-thiazole?
The canonical SMILES for 5-(3-bromo-2-methyl-3-phenylpropyl)-1,3-thiazole is CC(Cc1cncs1)C(Br)c1ccccc1.
What is the InChIKey of 5-(3-bromo-2-methyl-3-phenylpropyl)-1,3-thiazole?
The InChIKey is UGSPEXGBIQFJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNS/c1-10(7-12-8-15-9-16-12)13(14)11-5-3-2-4-6-11/h2-6,8-10,13H,7H2,1H3.
What are the key properties of 5-(3-bromo-2-methyl-3-phenylpropyl)-1,3-thiazole?
5-(3-bromo-2-methyl-3-phenylpropyl)-1,3-thiazole has a molecular weight of 296.23 g/mol, XLogP of 4.46, 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-methyl-3-phenylpropyl)-1,3-thiazole is sourced from PubChem (CID 104846594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).