5-(3-bromo-4-methylphenyl)-2-tert-butyl-1,3-thiazole-4-carboxylic acid

C15H16BrNO2S — CID 106511009

IUPAC5-(3-bromo-4-methylphenyl)-2-tert-butyl-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(-c2sc(C(C)(C)C)nc2C(=O)O)cc1Br
InChIInChI=1S/C15H16BrNO2S/c1-8-5-6-9(7-10(8)16)12-11(13(18)19)17-14(20-12)15(2,3)4/h5-7H,1-4H3,(H,18,19)
InChIKeyMXJMXGRMUPHVST-UHFFFAOYSA-N
MW354.27 g/mol
LogP4.88
Rot. Bonds2

About 5-(3-bromo-4-methylphenyl)-2-tert-butyl-1,3-thiazole-4-carboxylic acid

5-(3-bromo-4-methylphenyl)-2-tert-butyl-1,3-thiazole-4-carboxylic acid (PubChem CID 106511009) has the molecular formula C15H16BrNO2S and a molecular weight of 354.27 g/mol. Its IUPAC name is 5-(3-bromo-4-methylphenyl)-2-tert-butyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-bromo-4-methylphenyl)-2-tert-butyl-1,3-thiazole-4-carboxylic acid
PubChem CID106511009
Molecular FormulaC15H16BrNO2S
Molecular Weight354.27 g/mol
Exact Mass353.01
IUPAC Name5-(3-bromo-4-methylphenyl)-2-tert-butyl-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(-c2sc(C(C)(C)C)nc2C(=O)O)cc1Br
InChIInChI=1S/C15H16BrNO2S/c1-8-5-6-9(7-10(8)16)12-11(13(18)19)17-14(20-12)15(2,3)4/h5-7H,1-4H3,(H,18,19)
InChIKeyMXJMXGRMUPHVST-UHFFFAOYSA-N
XLogP4.88
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-bromo-3-methylphenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid
CID 106510943
2-tert-butyl-5-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carboxylic acid
CID 106511070
5-(3-chloro-4-methylphenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid
CID 106819575
2-tert-butyl-5-[2-(methoxymethyl)phenyl]-1,3-thiazole-4-carboxylic acid
CID 106511084
2-amino-5-(4-bromo-3-fluorophenyl)-1,3-thiazole-4-carboxylic acid
CID 106510033
1-(3-bromo-4-methylphenyl)-5-tert-butyltriazole-4-carboxylic acid
CID 63334289
2-(3-bromo-4-methylphenyl)-4-tert-butyl-1H-pyrimidin-6-one
CID 136701857
5-amino-2-tert-butyl-1,3-thiazole-4-carboxylic acid
CID 68547853
5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carboxylic acid
CID 53271192
2-bromo-5-[3-(methoxymethyl)phenyl]-1,3-thiazole-4-carboxylic acid
CID 106510244
2-tert-butyl-4-naphthalen-2-yl-1,3-thiazole-5-carboxylic acid
CID 69475453
[5-(3-bromo-4-methylphenyl)thiophen-2-yl]-cyclopropylmethanone
CID 63400597

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4-methylphenyl)-2-tert-butyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-(3-bromo-4-methylphenyl)-2-tert-butyl-1,3-thiazole-4-carboxylic acid (CID 106511009) is 5-(3-bromo-4-methylphenyl)-2-tert-butyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-bromo-4-methylphenyl)-2-tert-butyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(3-bromo-4-methylphenyl)-2-tert-butyl-1,3-thiazole-4-carboxylic acid is Cc1ccc(-c2sc(C(C)(C)C)nc2C(=O)O)cc1Br.
What is the InChIKey of 5-(3-bromo-4-methylphenyl)-2-tert-butyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is MXJMXGRMUPHVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2S/c1-8-5-6-9(7-10(8)16)12-11(13(18)19)17-14(20-12)15(2,3)4/h5-7H,1-4H3,(H,18,19).
What are the key properties of 5-(3-bromo-4-methylphenyl)-2-tert-butyl-1,3-thiazole-4-carboxylic acid?
5-(3-bromo-4-methylphenyl)-2-tert-butyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 354.27 g/mol, XLogP of 4.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-4-methylphenyl)-2-tert-butyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106511009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).