2-[(4-bromophenoxy)methyl]-1,3-thiazole-4-carboxylic acid

C11H8BrNO3S — CID 117187087

IUPAC2-[(4-bromophenoxy)methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(COc2ccc(Br)cc2)n1
InChIInChI=1S/C11H8BrNO3S/c12-7-1-3-8(4-2-7)16-5-10-13-9(6-17-10)11(14)15/h1-4,6H,5H2,(H,14,15)
InChIKeyFBFKGJSDYBKVII-UHFFFAOYSA-N
MW314.16 g/mol
LogP3.18
Rot. Bonds4

About 2-[(4-bromophenoxy)methyl]-1,3-thiazole-4-carboxylic acid

2-[(4-bromophenoxy)methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 117187087) has the molecular formula C11H8BrNO3S and a molecular weight of 314.16 g/mol. Its IUPAC name is 2-[(4-bromophenoxy)methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4-bromophenoxy)methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID117187087
Molecular FormulaC11H8BrNO3S
Molecular Weight314.16 g/mol
Exact Mass312.94
IUPAC Name2-[(4-bromophenoxy)methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(COc2ccc(Br)cc2)n1
InChIInChI=1S/C11H8BrNO3S/c12-7-1-3-8(4-2-7)16-5-10-13-9(6-17-10)11(14)15/h1-4,6H,5H2,(H,14,15)
InChIKeyFBFKGJSDYBKVII-UHFFFAOYSA-N
XLogP3.18
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.16
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(4-chlorophenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid
CID 11427951
2-[4-[(4-bromophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20988562
2-[(3-hydroxyphenoxy)methyl]-1,3-thiazole-4-carboxylic acid
CID 117187072
1-[2-(phenoxymethyl)-1,3-thiazol-4-yl]ethanone
CID 2744803
1-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 2744804
2-[(4-isoquinolin-5-ylphenoxy)methyl]-1,3-thiazole-4-carboxylic acid
CID 11545045
1-[2-[(3-bromophenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 82308939
5-[(4-bromophenoxy)methyl]-1,3-thiazole-4-carboxylic acid
CID 117214584
2-[(4-methoxyphenoxy)methyl]-N-phenyl-1,3-thiazole-4-carboxamide
CID 24712411
2-[[2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid
CID 117187055
N-[(2S)-butan-2-yl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide
CID 93158707
morpholin-4-yl-[2-(phenoxymethyl)-1,3-thiazol-4-yl]methanone
CID 24712645

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenoxy)methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(4-bromophenoxy)methyl]-1,3-thiazole-4-carboxylic acid (CID 117187087) is 2-[(4-bromophenoxy)methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(4-bromophenoxy)methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(4-bromophenoxy)methyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(COc2ccc(Br)cc2)n1.
What is the InChIKey of 2-[(4-bromophenoxy)methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is FBFKGJSDYBKVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO3S/c12-7-1-3-8(4-2-7)16-5-10-13-9(6-17-10)11(14)15/h1-4,6H,5H2,(H,14,15).
What are the key properties of 2-[(4-bromophenoxy)methyl]-1,3-thiazole-4-carboxylic acid?
2-[(4-bromophenoxy)methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 314.16 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenoxy)methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 117187087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).