5-bromo-4-methyl-2-(4-propan-2-ylsulfanylphenyl)-1,3-thiazole

C13H14BrNS2 — CID 116887917

IUPAC5-bromo-4-methyl-2-(4-propan-2-ylsulfanylphenyl)-1,3-thiazole
SMILESCc1nc(-c2ccc(SC(C)C)cc2)sc1Br
InChIInChI=1S/C13H14BrNS2/c1-8(2)16-11-6-4-10(5-7-11)13-15-9(3)12(14)17-13/h4-8H,1-3H3
InChIKeyISZLJUBDVFIGAF-UHFFFAOYSA-N
MW328.30 g/mol
LogP5.38
Rot. Bonds3

About 5-bromo-4-methyl-2-(4-propan-2-ylsulfanylphenyl)-1,3-thiazole

5-bromo-4-methyl-2-(4-propan-2-ylsulfanylphenyl)-1,3-thiazole (PubChem CID 116887917) has the molecular formula C13H14BrNS2 and a molecular weight of 328.30 g/mol. Its IUPAC name is 5-bromo-4-methyl-2-(4-propan-2-ylsulfanylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name5-bromo-4-methyl-2-(4-propan-2-ylsulfanylphenyl)-1,3-thiazole
PubChem CID116887917
Molecular FormulaC13H14BrNS2
Molecular Weight328.30 g/mol
Exact Mass326.98
IUPAC Name5-bromo-4-methyl-2-(4-propan-2-ylsulfanylphenyl)-1,3-thiazole
SMILESCc1nc(-c2ccc(SC(C)C)cc2)sc1Br
InChIInChI=1S/C13H14BrNS2/c1-8(2)16-11-6-4-10(5-7-11)13-15-9(3)12(14)17-13/h4-8H,1-3H3
InChIKeyISZLJUBDVFIGAF-UHFFFAOYSA-N
XLogP5.38
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.30
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-(3,4-dichlorophenyl)-4-methyl-1,3-thiazole
CID 116887927
2-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenyl]sulfanylpropanoic acid
CID 142239085
N-methyl-1-[4-methyl-2-(4-methylsulfanylphenyl)-1,3-thiazol-5-yl]ethanamine
CID 61281898
2-(4-propan-2-ylsulfanylphenyl)-1,3-thiazol-4-amine
CID 116864233
4-methoxy-2-(4-propan-2-ylsulfanylphenyl)-1,3-thiazole
CID 116891814
[4-methyl-2-(4-methylsulfanylphenyl)-1,3-thiazol-5-yl]methanamine
CID 106849619
(1S)-1-[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethanol
CID 94001078
4-methyl-2-(4-methylsulfanylphenyl)-1,3-thiazole-5-carbaldehyde
CID 116885669
5-bromo-2-(2-bromophenyl)-4-methyl-1,3-thiazole
CID 116887939
5-bromo-4-methyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole
CID 155143358
4-methyl-2-(3-methyl-4-propan-2-ylsulfanylphenyl)-1,3-thiazole-5-carboxylic acid
CID 139312258
5-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-methyl-3H-indol-2-one
CID 116887881

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methyl-2-(4-propan-2-ylsulfanylphenyl)-1,3-thiazole?
The IUPAC name of 5-bromo-4-methyl-2-(4-propan-2-ylsulfanylphenyl)-1,3-thiazole (CID 116887917) is 5-bromo-4-methyl-2-(4-propan-2-ylsulfanylphenyl)-1,3-thiazole.
What is the SMILES notation for 5-bromo-4-methyl-2-(4-propan-2-ylsulfanylphenyl)-1,3-thiazole?
The canonical SMILES for 5-bromo-4-methyl-2-(4-propan-2-ylsulfanylphenyl)-1,3-thiazole is Cc1nc(-c2ccc(SC(C)C)cc2)sc1Br.
What is the InChIKey of 5-bromo-4-methyl-2-(4-propan-2-ylsulfanylphenyl)-1,3-thiazole?
The InChIKey is ISZLJUBDVFIGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNS2/c1-8(2)16-11-6-4-10(5-7-11)13-15-9(3)12(14)17-13/h4-8H,1-3H3.
What are the key properties of 5-bromo-4-methyl-2-(4-propan-2-ylsulfanylphenyl)-1,3-thiazole?
5-bromo-4-methyl-2-(4-propan-2-ylsulfanylphenyl)-1,3-thiazole has a molecular weight of 328.30 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methyl-2-(4-propan-2-ylsulfanylphenyl)-1,3-thiazole is sourced from PubChem (CID 116887917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).