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

C14H14BrNO2S — CID 103083519

IUPAC2-(4-bromo-2-methylphenyl)-4-propyl-1,3-thiazole-5-carboxylic acid
SMILESCCCc1nc(-c2ccc(Br)cc2C)sc1C(=O)O
InChIInChI=1S/C14H14BrNO2S/c1-3-4-11-12(14(17)18)19-13(16-11)10-6-5-9(15)7-8(10)2/h5-7H,3-4H2,1-2H3,(H,17,18)
InChIKeyVXVHHEGQNSQGRT-UHFFFAOYSA-N
MW340.24 g/mol
LogP4.53
Rot. Bonds4

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

2-(4-bromo-2-methylphenyl)-4-propyl-1,3-thiazole-5-carboxylic acid (PubChem CID 103083519) has the molecular formula C14H14BrNO2S and a molecular weight of 340.24 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenyl)-4-propyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenyl)-4-propyl-1,3-thiazole-5-carboxylic acid
PubChem CID103083519
Molecular FormulaC14H14BrNO2S
Molecular Weight340.24 g/mol
Exact Mass338.99
IUPAC Name2-(4-bromo-2-methylphenyl)-4-propyl-1,3-thiazole-5-carboxylic acid
SMILESCCCc1nc(-c2ccc(Br)cc2C)sc1C(=O)O
InChIInChI=1S/C14H14BrNO2S/c1-3-4-11-12(14(17)18)19-13(16-11)10-6-5-9(15)7-8(10)2/h5-7H,3-4H2,1-2H3,(H,17,18)
InChIKeyVXVHHEGQNSQGRT-UHFFFAOYSA-N
XLogP4.53
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-bromo-2-pyridinyl)-4-propyl-1,3-thiazole-5-carboxylic acid
CID 114359583
2-(5-bromothiophen-2-yl)-4-propyl-1,3-thiazole-5-carboxylic acid
CID 114359674
2-(3-chloro-4-methylphenyl)-4-propyl-1,3-thiazole-5-carboxylic acid
CID 106817947
2-bromo-4-propyl-1,3-thiazole-5-carboxylic acid
CID 13015610
2-(3,5-dimethyl-2-pyridinyl)-4-propyl-1,3-thiazole-5-carboxylic acid
CID 114359639
2-(4-fluoro-2-methylphenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360469
2-[(3,4-dimethylphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 114359522
2-(4-methylsulfanylphenyl)-4-propyl-1,3-thiazole-5-carboxylic acid
CID 106847725
2-(2-bromo-4-methylphenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360497
methyl 2-(3-bromophenyl)-4-propyl-1,3-thiazole-5-carboxylate
CID 114374877
2-[(4-methylphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 82154835
2-(2-ethylpyrazol-3-yl)-4-propyl-1,3-thiazole-5-carboxylic acid
CID 114556534

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenyl)-4-propyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(4-bromo-2-methylphenyl)-4-propyl-1,3-thiazole-5-carboxylic acid (CID 103083519) is 2-(4-bromo-2-methylphenyl)-4-propyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-bromo-2-methylphenyl)-4-propyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(4-bromo-2-methylphenyl)-4-propyl-1,3-thiazole-5-carboxylic acid is CCCc1nc(-c2ccc(Br)cc2C)sc1C(=O)O.
What is the InChIKey of 2-(4-bromo-2-methylphenyl)-4-propyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is VXVHHEGQNSQGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2S/c1-3-4-11-12(14(17)18)19-13(16-11)10-6-5-9(15)7-8(10)2/h5-7H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 2-(4-bromo-2-methylphenyl)-4-propyl-1,3-thiazole-5-carboxylic acid?
2-(4-bromo-2-methylphenyl)-4-propyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 340.24 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenyl)-4-propyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 103083519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).