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

C15H17BrN2O3S — CID 22685689

IUPAC2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc(OCCN(C)C)c(Br)c2)sc1C(=O)O
InChIInChI=1S/C15H17BrN2O3S/c1-9-13(15(19)20)22-14(17-9)10-4-5-12(11(16)8-10)21-7-6-18(2)3/h4-5,8H,6-7H2,1-3H3,(H,19,20)
InChIKeyIDCIJQTZLCVFNH-UHFFFAOYSA-N
MW385.28 g/mol
LogP3.52
Rot. Bonds6

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

2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 22685689) has the molecular formula C15H17BrN2O3S and a molecular weight of 385.28 g/mol. Its IUPAC name is 2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID22685689
Molecular FormulaC15H17BrN2O3S
Molecular Weight385.28 g/mol
Exact Mass384.01
IUPAC Name2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc(OCCN(C)C)c(Br)c2)sc1C(=O)O
InChIInChI=1S/C15H17BrN2O3S/c1-9-13(15(19)20)22-14(17-9)10-4-5-12(11(16)8-10)21-7-6-18(2)3/h4-5,8H,6-7H2,1-3H3,(H,19,20)
InChIKeyIDCIJQTZLCVFNH-UHFFFAOYSA-N
XLogP3.52
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.28
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-bromo-4-butoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20990459
2-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20988996
2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20994190
2-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 22687303
2-[3-carboxy-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46849410
2-(3-ethoxy-4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20991152
2-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 19965127
2-[4-methoxy-3-[2-(2-methylphenoxy)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20990695
2-(2-bromo-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid
CID 2934581
2-(3-chloro-4-methylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 106817940
2-[4-(2,2-dimethylpropoxy)-3-iodophenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 19965164
2-[3-[(dimethylamino)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 39161045

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 22685689) is 2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2ccc(OCCN(C)C)c(Br)c2)sc1C(=O)O.
What is the InChIKey of 2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is IDCIJQTZLCVFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3S/c1-9-13(15(19)20)22-14(17-9)10-4-5-12(11(16)8-10)21-7-6-18(2)3/h4-5,8H,6-7H2,1-3H3,(H,19,20).
What are the key properties of 2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 385.28 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 22685689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).