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

C15H16BrNO2S — CID 114360497

IUPAC2-(2-bromo-4-methylphenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
SMILESCc1ccc(-c2nc(CC(C)C)c(C(=O)O)s2)c(Br)c1
InChIInChI=1S/C15H16BrNO2S/c1-8(2)6-12-13(15(18)19)20-14(17-12)10-5-4-9(3)7-11(10)16/h4-5,7-8H,6H2,1-3H3,(H,18,19)
InChIKeyYNWRRUBQKSRQPI-UHFFFAOYSA-N
MW354.27 g/mol
LogP4.78
Rot. Bonds4

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

2-(2-bromo-4-methylphenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 114360497) has the molecular formula C15H16BrNO2S and a molecular weight of 354.27 g/mol. Its IUPAC name is 2-(2-bromo-4-methylphenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
PubChem CID114360497
Molecular FormulaC15H16BrNO2S
Molecular Weight354.27 g/mol
Exact Mass353.01
IUPAC Name2-(2-bromo-4-methylphenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
SMILESCc1ccc(-c2nc(CC(C)C)c(C(=O)O)s2)c(Br)c1
InChIInChI=1S/C15H16BrNO2S/c1-8(2)6-12-13(15(18)19)20-14(17-12)10-5-4-9(3)7-11(10)16/h4-5,7-8H,6H2,1-3H3,(H,18,19)
InChIKeyYNWRRUBQKSRQPI-UHFFFAOYSA-N
XLogP4.78
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-3-methylphenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360511
2-(4-fluoro-2-methylphenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360469
2-(2-bromo-3,4-difluorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 107537468
2-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360505
2-(2,5-difluorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360286
2-(3,5-dibromo-2-pyridinyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360329
4-(2-methylpropyl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid
CID 114360339
2-[4-(aminomethyl)phenyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114358886
4-(2-methylpropyl)-2-(2,4,6-trifluorophenyl)-1,3-thiazole-5-carboxylic acid
CID 107920330
4-(2-methylpropyl)-2-pyridin-2-yl-1,3-thiazole-5-carboxylic acid
CID 82227048
2-(2-fluoro-4-methylphenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 114359912
4-(2-methylpropyl)-2-pyrimidin-4-yl-1,3-thiazole-5-carboxylic acid
CID 114360335

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylphenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(2-bromo-4-methylphenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid (CID 114360497) is 2-(2-bromo-4-methylphenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(2-bromo-4-methylphenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(2-bromo-4-methylphenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid is Cc1ccc(-c2nc(CC(C)C)c(C(=O)O)s2)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methylphenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is YNWRRUBQKSRQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2S/c1-8(2)6-12-13(15(18)19)20-14(17-12)10-5-4-9(3)7-11(10)16/h4-5,7-8H,6H2,1-3H3,(H,18,19).
What are the key properties of 2-(2-bromo-4-methylphenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
2-(2-bromo-4-methylphenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 354.27 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylphenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114360497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).