2-[4-[(4-bromophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid

C17H12BrNO3S — CID 20988562

IUPAC2-[4-[(4-bromophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-c2ccc(OCc3ccc(Br)cc3)cc2)n1
InChIInChI=1S/C17H12BrNO3S/c18-13-5-1-11(2-6-13)9-22-14-7-3-12(4-8-14)16-19-15(10-23-16)17(20)21/h1-8,10H,9H2,(H,20,21)
InChIKeyHXNHQMWEWPCHLC-UHFFFAOYSA-N
MW390.26 g/mol
LogP4.85
Rot. Bonds5

About 2-[4-[(4-bromophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid

2-[4-[(4-bromophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 20988562) has the molecular formula C17H12BrNO3S and a molecular weight of 390.26 g/mol. Its IUPAC name is 2-[4-[(4-bromophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(4-bromophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid
PubChem CID20988562
Molecular FormulaC17H12BrNO3S
Molecular Weight390.26 g/mol
Exact Mass388.97
IUPAC Name2-[4-[(4-bromophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-c2ccc(OCc3ccc(Br)cc3)cc2)n1
InChIInChI=1S/C17H12BrNO3S/c18-13-5-1-11(2-6-13)9-22-14-7-3-12(4-8-14)16-19-15(10-23-16)17(20)21/h1-8,10H,9H2,(H,20,21)
InChIKeyHXNHQMWEWPCHLC-UHFFFAOYSA-N
XLogP4.85
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.26
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(4-bromophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-bromophenoxy)methyl]-1,3-thiazole-4-carboxylic acid
CID 117187087
2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 20987012
2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20992347
2-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 22679862
2-[3-[(4-methoxyphenoxy)methyl]phenyl]-1,3-thiazole-4-carboxylic acid
CID 39158618
2-(4-ethylphenyl)-1,3-thiazole-4-carboxylic acid
CID 4962607
4-[(4-bromophenyl)methoxy]benzoic acid
CID 8706939
2-[4-(4-methylphenoxy)phenyl]-1,3-thiazole-4-carboxylic acid
CID 20987125
2-(2-chloro-4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 42865737
2-[2-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 42865736
2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid
CID 2794795
2-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20991355

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-bromophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[4-[(4-bromophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid (CID 20988562) is 2-[4-[(4-bromophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-[(4-bromophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[4-[(4-bromophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(-c2ccc(OCc3ccc(Br)cc3)cc2)n1.
What is the InChIKey of 2-[4-[(4-bromophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is HXNHQMWEWPCHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO3S/c18-13-5-1-11(2-6-13)9-22-14-7-3-12(4-8-14)16-19-15(10-23-16)17(20)21/h1-8,10H,9H2,(H,20,21).
What are the key properties of 2-[4-[(4-bromophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid?
2-[4-[(4-bromophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 390.26 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-bromophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 20988562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).