2-[[4-[(E)-1-bromopent-2-en-2-yl]-2,5-dimethylphenyl]methyl]-4-(5-tert-butylpyrazin-2-yl)-1,3-thiazole

C25H30BrN3S — CID 144541689

IUPAC2-[[4-[(E)-1-bromopent-2-en-2-yl]-2,5-dimethylphenyl]methyl]-4-(5-tert-butylpyrazin-2-yl)-1,3-thiazole
SMILESCC/C=C(/CBr)c1cc(C)c(Cc2nc(-c3cnc(C(C)(C)C)cn3)cs2)cc1C
InChIInChI=1S/C25H30BrN3S/c1-7-8-18(12-26)20-10-16(2)19(9-17(20)3)11-24-29-22(15-30-24)21-13-28-23(14-27-21)25(4,5)6/h8-10,13-15H,7,11-12H2,1-6H3/b18-8-
InChIKeyUNOWWJDIWSBYJP-LSCVHKIXSA-N
MW484.51 g/mol
LogP7.29
Rot. Bonds6

About 2-[[4-[(E)-1-bromopent-2-en-2-yl]-2,5-dimethylphenyl]methyl]-4-(5-tert-butylpyrazin-2-yl)-1,3-thiazole

2-[[4-[(E)-1-bromopent-2-en-2-yl]-2,5-dimethylphenyl]methyl]-4-(5-tert-butylpyrazin-2-yl)-1,3-thiazole (PubChem CID 144541689) has the molecular formula C25H30BrN3S and a molecular weight of 484.51 g/mol. Its IUPAC name is 2-[[4-[(E)-1-bromopent-2-en-2-yl]-2,5-dimethylphenyl]methyl]-4-(5-tert-butylpyrazin-2-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-[[4-[(E)-1-bromopent-2-en-2-yl]-2,5-dimethylphenyl]methyl]-4-(5-tert-butylpyrazin-2-yl)-1,3-thiazole
PubChem CID144541689
Molecular FormulaC25H30BrN3S
Molecular Weight484.51 g/mol
Exact Mass483.13
IUPAC Name2-[[4-[(E)-1-bromopent-2-en-2-yl]-2,5-dimethylphenyl]methyl]-4-(5-tert-butylpyrazin-2-yl)-1,3-thiazole
SMILESCC/C=C(/CBr)c1cc(C)c(Cc2nc(-c3cnc(C(C)(C)C)cn3)cs2)cc1C
InChIInChI=1S/C25H30BrN3S/c1-7-8-18(12-26)20-10-16(2)19(9-17(20)3)11-24-29-22(15-30-24)21-13-28-23(14-27-21)25(4,5)6/h8-10,13-15H,7,11-12H2,1-6H3/b18-8-
InChIKeyUNOWWJDIWSBYJP-LSCVHKIXSA-N
XLogP7.29
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.51
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[[4-[(E)-1-bromopent-2-en-2-yl]-2,5-dimethylphenyl]methyl]-4-(5-tert-butylpyrazin-2-yl)-1,3-thiazole?
The IUPAC name of 2-[[4-[(E)-1-bromopent-2-en-2-yl]-2,5-dimethylphenyl]methyl]-4-(5-tert-butylpyrazin-2-yl)-1,3-thiazole (CID 144541689) is 2-[[4-[(E)-1-bromopent-2-en-2-yl]-2,5-dimethylphenyl]methyl]-4-(5-tert-butylpyrazin-2-yl)-1,3-thiazole.
What is the SMILES notation for 2-[[4-[(E)-1-bromopent-2-en-2-yl]-2,5-dimethylphenyl]methyl]-4-(5-tert-butylpyrazin-2-yl)-1,3-thiazole?
The canonical SMILES for 2-[[4-[(E)-1-bromopent-2-en-2-yl]-2,5-dimethylphenyl]methyl]-4-(5-tert-butylpyrazin-2-yl)-1,3-thiazole is CC/C=C(/CBr)c1cc(C)c(Cc2nc(-c3cnc(C(C)(C)C)cn3)cs2)cc1C.
What is the InChIKey of 2-[[4-[(E)-1-bromopent-2-en-2-yl]-2,5-dimethylphenyl]methyl]-4-(5-tert-butylpyrazin-2-yl)-1,3-thiazole?
The InChIKey is UNOWWJDIWSBYJP-LSCVHKIXSA-N. The full InChI is InChI=1S/C25H30BrN3S/c1-7-8-18(12-26)20-10-16(2)19(9-17(20)3)11-24-29-22(15-30-24)21-13-28-23(14-27-21)25(4,5)6/h8-10,13-15H,7,11-12H2,1-6H3/b18-8-.
What are the key properties of 2-[[4-[(E)-1-bromopent-2-en-2-yl]-2,5-dimethylphenyl]methyl]-4-(5-tert-butylpyrazin-2-yl)-1,3-thiazole?
2-[[4-[(E)-1-bromopent-2-en-2-yl]-2,5-dimethylphenyl]methyl]-4-(5-tert-butylpyrazin-2-yl)-1,3-thiazole has a molecular weight of 484.51 g/mol, XLogP of 7.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-1-bromopent-2-en-2-yl]-2,5-dimethylphenyl]methyl]-4-(5-tert-butylpyrazin-2-yl)-1,3-thiazole is sourced from PubChem (CID 144541689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).