2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazole-4-carboxylic acid

C15H17BrN2O3S — CID 20994190

IUPAC2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazole-4-carboxylic acid
SMILESCN(C)CCCOc1ccc(-c2nc(C(=O)O)cs2)cc1Br
InChIInChI=1S/C15H17BrN2O3S/c1-18(2)6-3-7-21-13-5-4-10(8-11(13)16)14-17-12(9-22-14)15(19)20/h4-5,8-9H,3,6-7H2,1-2H3,(H,19,20)
InChIKeyMZWBNDIEAPRKJV-UHFFFAOYSA-N
MW385.28 g/mol
LogP3.60
Rot. Bonds7

About 2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazole-4-carboxylic acid

2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 20994190) has the molecular formula C15H17BrN2O3S and a molecular weight of 385.28 g/mol. Its IUPAC name is 2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazole-4-carboxylic acid
PubChem CID20994190
Molecular FormulaC15H17BrN2O3S
Molecular Weight385.28 g/mol
Exact Mass384.01
IUPAC Name2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazole-4-carboxylic acid
SMILESCN(C)CCCOc1ccc(-c2nc(C(=O)O)cs2)cc1Br
InChIInChI=1S/C15H17BrN2O3S/c1-18(2)6-3-7-21-13-5-4-10(8-11(13)16)14-17-12(9-22-14)15(19)20/h4-5,8-9H,3,6-7H2,1-2H3,(H,19,20)
InChIKeyMZWBNDIEAPRKJV-UHFFFAOYSA-N
XLogP3.60
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.28
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[3-bromo-4-[3-(dimethylamino)propoxy]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-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 22685689
2-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]-1,3-thiazole-4-carboxylic acid
CID 20986632
2-[4-[2-(diethylamino)ethoxy]-3-ethoxyphenyl]-1,3-thiazole-4-carboxylic acid
CID 22680767
2-(3-bromo-5-methoxy-4-propoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 20990594
2-[5-bromo-2-[2-(diethylamino)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 22682712
2-[4-[2-(2,3-dimethylphenoxy)ethoxy]-3-methoxyphenyl]-1,3-thiazole-4-carboxylic acid
CID 20991099
2-(3-bromo-4-butoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20990459
2-[3-[2-(diethylamino)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 22686120
2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 20987012
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
2-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20984187

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazole-4-carboxylic acid (CID 20994190) is 2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazole-4-carboxylic acid is CN(C)CCCOc1ccc(-c2nc(C(=O)O)cs2)cc1Br.
What is the InChIKey of 2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is MZWBNDIEAPRKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3S/c1-18(2)6-3-7-21-13-5-4-10(8-11(13)16)14-17-12(9-22-14)15(19)20/h4-5,8-9H,3,6-7H2,1-2H3,(H,19,20).
What are the key properties of 2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazole-4-carboxylic acid?
2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 385.28 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 20994190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).