2-(4-bromo-3,5-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid

C15H14BrNO2S — CID 114329436

IUPAC2-(4-bromo-3,5-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid
SMILESCc1cc(-c2nc3c(s2)CCC3C(=O)O)cc(C)c1Br
InChIInChI=1S/C15H14BrNO2S/c1-7-5-9(6-8(2)12(7)16)14-17-13-10(15(18)19)3-4-11(13)20-14/h5-6,10H,3-4H2,1-2H3,(H,18,19)
InChIKeyIMZUGYAVTWSBST-UHFFFAOYSA-N
MW352.25 g/mol
LogP4.30
Rot. Bonds2

About 2-(4-bromo-3,5-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid

2-(4-bromo-3,5-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid (PubChem CID 114329436) has the molecular formula C15H14BrNO2S and a molecular weight of 352.25 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid
PubChem CID114329436
Molecular FormulaC15H14BrNO2S
Molecular Weight352.25 g/mol
Exact Mass350.99
IUPAC Name2-(4-bromo-3,5-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid
SMILESCc1cc(-c2nc3c(s2)CCC3C(=O)O)cc(C)c1Br
InChIInChI=1S/C15H14BrNO2S/c1-7-5-9(6-8(2)12(7)16)14-17-13-10(15(18)19)3-4-11(13)20-14/h5-6,10H,3-4H2,1-2H3,(H,18,19)
InChIKeyIMZUGYAVTWSBST-UHFFFAOYSA-N
XLogP4.30
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid?
The IUPAC name of 2-(4-bromo-3,5-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid (CID 114329436) is 2-(4-bromo-3,5-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid?
The canonical SMILES for 2-(4-bromo-3,5-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid is Cc1cc(-c2nc3c(s2)CCC3C(=O)O)cc(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid?
The InChIKey is IMZUGYAVTWSBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO2S/c1-7-5-9(6-8(2)12(7)16)14-17-13-10(15(18)19)3-4-11(13)20-14/h5-6,10H,3-4H2,1-2H3,(H,18,19).
What are the key properties of 2-(4-bromo-3,5-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid?
2-(4-bromo-3,5-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid has a molecular weight of 352.25 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid is sourced from PubChem (CID 114329436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).