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

C11H10BrNO2S — CID 171374382

IUPAC2-(4-bromo-2-methylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESCc1cc(Br)ccc1C1=NC(C(=O)O)CS1
InChIInChI=1S/C11H10BrNO2S/c1-6-4-7(12)2-3-8(6)10-13-9(5-16-10)11(14)15/h2-4,9H,5H2,1H3,(H,14,15)
InChIKeyZWPQEMJMALCWRS-UHFFFAOYSA-N
MW300.18 g/mol
LogP2.70
Rot. Bonds2

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

2-(4-bromo-2-methylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 171374382) has the molecular formula C11H10BrNO2S and a molecular weight of 300.18 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID171374382
Molecular FormulaC11H10BrNO2S
Molecular Weight300.18 g/mol
Exact Mass298.96
IUPAC Name2-(4-bromo-2-methylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESCc1cc(Br)ccc1C1=NC(C(=O)O)CS1
InChIInChI=1S/C11H10BrNO2S/c1-6-4-7(12)2-3-8(6)10-13-9(5-16-10)11(14)15/h2-4,9H,5H2,1H3,(H,14,15)
InChIKeyZWPQEMJMALCWRS-UHFFFAOYSA-N
XLogP2.70
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.18
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-bromo-2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 171374414
(4S)-2-(2-hydroxy-4-methylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 135967469
(4R)-2-(4-bromophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 25257916
2-(2-bromo-3-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 171374386
2-(4-bromo-3-methoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 171374429
(4S)-2-(6-methylquinolin-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 90193131
(4R)-2-(1-hydroxy-3-oxoinden-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 135958671
(4R)-2-(2-fluoro-6-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 169211856
(4S)-2-[2,4-dihydroxy-5-[3-(3-methoxypropoxy)propyl]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 142866364
(4S)-2-(6-methoxy-1H-inden-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 59859449
(4S)-2-(6-propan-2-yl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 118286689
(4S)-2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 58797784

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(4-bromo-2-methylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 171374382) is 2-(4-bromo-2-methylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(4-bromo-2-methylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(4-bromo-2-methylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid is Cc1cc(Br)ccc1C1=NC(C(=O)O)CS1.
What is the InChIKey of 2-(4-bromo-2-methylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is ZWPQEMJMALCWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2S/c1-6-4-7(12)2-3-8(6)10-13-9(5-16-10)11(14)15/h2-4,9H,5H2,1H3,(H,14,15).
What are the key properties of 2-(4-bromo-2-methylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
2-(4-bromo-2-methylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 300.18 g/mol, XLogP of 2.70, 2 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)-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 171374382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).