5-[(4-bromophenoxy)methyl]-1,3-thiazole-4-carboxylic acid

C11H8BrNO3S — CID 117214584

IUPAC5-[(4-bromophenoxy)methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1COc1ccc(Br)cc1
InChIInChI=1S/C11H8BrNO3S/c12-7-1-3-8(4-2-7)16-5-9-10(11(14)15)13-6-17-9/h1-4,6H,5H2,(H,14,15)
InChIKeyFUOCURSJFJQPFD-UHFFFAOYSA-N
MW314.16 g/mol
LogP3.18
Rot. Bonds4

About 5-[(4-bromophenoxy)methyl]-1,3-thiazole-4-carboxylic acid

5-[(4-bromophenoxy)methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 117214584) has the molecular formula C11H8BrNO3S and a molecular weight of 314.16 g/mol. Its IUPAC name is 5-[(4-bromophenoxy)methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(4-bromophenoxy)methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID117214584
Molecular FormulaC11H8BrNO3S
Molecular Weight314.16 g/mol
Exact Mass312.94
IUPAC Name5-[(4-bromophenoxy)methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1COc1ccc(Br)cc1
InChIInChI=1S/C11H8BrNO3S/c12-7-1-3-8(4-2-7)16-5-9-10(11(14)15)13-6-17-9/h1-4,6H,5H2,(H,14,15)
InChIKeyFUOCURSJFJQPFD-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

5-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid
CID 117214552
2-[(4-bromophenoxy)methyl]-1,3-thiazole-4-carboxylic acid
CID 117187087
5-(carboxymethyl)-1,3-thiazole-4-carboxylic acid
CID 82405580
4-[(4-bromophenyl)methoxy]benzoic acid
CID 8706939
2-[4-[(4-bromophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20988562
4-[2-(4-bromophenoxy)ethoxy]benzoic acid
CID 20984535
2-[4-(4-bromophenyl)-1,3-thiazol-5-yl]acetic acid
CID 39418910
2-[(4-bromophenoxy)methyl]-4-methyl-1,3-oxazole-5-carboxylic acid
CID 82135422
3-[(4-bromophenoxy)methyl]-5-methyl-1H-pyrazole-4-carboxylic acid
CID 54851360
4-[(4-bromophenoxy)methyl]-1,3-thiazole-2-carbohydrazide
CID 55215150
5-[(cyclopropylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 117214529
2-[4-[(E)-2-(4-bromophenyl)ethenyl]phenoxy]acetic acid
CID 5377973

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenoxy)methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(4-bromophenoxy)methyl]-1,3-thiazole-4-carboxylic acid (CID 117214584) is 5-[(4-bromophenoxy)methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(4-bromophenoxy)methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(4-bromophenoxy)methyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1ncsc1COc1ccc(Br)cc1.
What is the InChIKey of 5-[(4-bromophenoxy)methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is FUOCURSJFJQPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO3S/c12-7-1-3-8(4-2-7)16-5-9-10(11(14)15)13-6-17-9/h1-4,6H,5H2,(H,14,15).
What are the key properties of 5-[(4-bromophenoxy)methyl]-1,3-thiazole-4-carboxylic acid?
5-[(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 5-[(4-bromophenoxy)methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 117214584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).