4-(3-bromophenyl)-2-[(3,5-dimethylphenyl)methyl]-1,3-thiazole

C18H16BrNS — CID 79832251

IUPAC4-(3-bromophenyl)-2-[(3,5-dimethylphenyl)methyl]-1,3-thiazole
SMILESCc1cc(C)cc(Cc2nc(-c3cccc(Br)c3)cs2)c1
InChIInChI=1S/C18H16BrNS/c1-12-6-13(2)8-14(7-12)9-18-20-17(11-21-18)15-4-3-5-16(19)10-15/h3-8,10-11H,9H2,1-2H3
InChIKeyPBKOBTNGIRIMOL-UHFFFAOYSA-N
MW358.30 g/mol
LogP5.78
Rot. Bonds3

About 4-(3-bromophenyl)-2-[(3,5-dimethylphenyl)methyl]-1,3-thiazole

4-(3-bromophenyl)-2-[(3,5-dimethylphenyl)methyl]-1,3-thiazole (PubChem CID 79832251) has the molecular formula C18H16BrNS and a molecular weight of 358.30 g/mol. Its IUPAC name is 4-(3-bromophenyl)-2-[(3,5-dimethylphenyl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(3-bromophenyl)-2-[(3,5-dimethylphenyl)methyl]-1,3-thiazole
PubChem CID79832251
Molecular FormulaC18H16BrNS
Molecular Weight358.30 g/mol
Exact Mass357.02
IUPAC Name4-(3-bromophenyl)-2-[(3,5-dimethylphenyl)methyl]-1,3-thiazole
SMILESCc1cc(C)cc(Cc2nc(-c3cccc(Br)c3)cs2)c1
InChIInChI=1S/C18H16BrNS/c1-12-6-13(2)8-14(7-12)9-18-20-17(11-21-18)15-4-3-5-16(19)10-15/h3-8,10-11H,9H2,1-2H3
InChIKeyPBKOBTNGIRIMOL-UHFFFAOYSA-N
XLogP5.78
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.30
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-2-[(3,5-dimethylphenyl)methyl]-1,3-thiazole?
The IUPAC name of 4-(3-bromophenyl)-2-[(3,5-dimethylphenyl)methyl]-1,3-thiazole (CID 79832251) is 4-(3-bromophenyl)-2-[(3,5-dimethylphenyl)methyl]-1,3-thiazole.
What is the SMILES notation for 4-(3-bromophenyl)-2-[(3,5-dimethylphenyl)methyl]-1,3-thiazole?
The canonical SMILES for 4-(3-bromophenyl)-2-[(3,5-dimethylphenyl)methyl]-1,3-thiazole is Cc1cc(C)cc(Cc2nc(-c3cccc(Br)c3)cs2)c1.
What is the InChIKey of 4-(3-bromophenyl)-2-[(3,5-dimethylphenyl)methyl]-1,3-thiazole?
The InChIKey is PBKOBTNGIRIMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNS/c1-12-6-13(2)8-14(7-12)9-18-20-17(11-21-18)15-4-3-5-16(19)10-15/h3-8,10-11H,9H2,1-2H3.
What are the key properties of 4-(3-bromophenyl)-2-[(3,5-dimethylphenyl)methyl]-1,3-thiazole?
4-(3-bromophenyl)-2-[(3,5-dimethylphenyl)methyl]-1,3-thiazole has a molecular weight of 358.30 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-2-[(3,5-dimethylphenyl)methyl]-1,3-thiazole is sourced from PubChem (CID 79832251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).