2-[5-bromo-2-[2-(diethylamino)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid

C16H19BrN2O3S — CID 22682712

IUPAC2-[5-bromo-2-[2-(diethylamino)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
SMILESCCN(CC)CCOc1ccc(Br)cc1-c1nc(C(=O)O)cs1
InChIInChI=1S/C16H19BrN2O3S/c1-3-19(4-2)7-8-22-14-6-5-11(17)9-12(14)15-18-13(10-23-15)16(20)21/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,20,21)
InChIKeyPWXFEMOTRIGDOY-UHFFFAOYSA-N
MW399.31 g/mol
LogP3.99
Rot. Bonds8

About 2-[5-bromo-2-[2-(diethylamino)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid

2-[5-bromo-2-[2-(diethylamino)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 22682712) has the molecular formula C16H19BrN2O3S and a molecular weight of 399.31 g/mol. Its IUPAC name is 2-[5-bromo-2-[2-(diethylamino)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-bromo-2-[2-(diethylamino)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
PubChem CID22682712
Molecular FormulaC16H19BrN2O3S
Molecular Weight399.31 g/mol
Exact Mass398.03
IUPAC Name2-[5-bromo-2-[2-(diethylamino)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
SMILESCCN(CC)CCOc1ccc(Br)cc1-c1nc(C(=O)O)cs1
InChIInChI=1S/C16H19BrN2O3S/c1-3-19(4-2)7-8-22-14-6-5-11(17)9-12(14)15-18-13(10-23-15)16(20)21/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,20,21)
InChIKeyPWXFEMOTRIGDOY-UHFFFAOYSA-N
XLogP3.99
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.31
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[2-(diethylamino)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20988281
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-[2-(diethylamino)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 22686120
2-(5-chloro-2-propoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 20984608
2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20994190
2-(2-ethoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 43140171
2-(4-bromo-2-fluorophenoxy)-N,N-diethylethanamine
CID 58603321
2-(4-bromo-2-nitrophenoxy)-N,N-diethylethanamine
CID 61373429
3-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]propanoic acid
CID 119911824
2-[5-chloro-2-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazole-4-carboxylic acid
CID 22681192
2-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20988996

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-[2-(diethylamino)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[5-bromo-2-[2-(diethylamino)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid (CID 22682712) is 2-[5-bromo-2-[2-(diethylamino)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[5-bromo-2-[2-(diethylamino)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[5-bromo-2-[2-(diethylamino)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid is CCN(CC)CCOc1ccc(Br)cc1-c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[5-bromo-2-[2-(diethylamino)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is PWXFEMOTRIGDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O3S/c1-3-19(4-2)7-8-22-14-6-5-11(17)9-12(14)15-18-13(10-23-15)16(20)21/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,20,21).
What are the key properties of 2-[5-bromo-2-[2-(diethylamino)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid?
2-[5-bromo-2-[2-(diethylamino)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 399.31 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-[2-(diethylamino)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 22682712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).