2-(5-bromo-2-ethoxy-3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid

C14H14BrNO4S — CID 22682123

IUPAC2-(5-bromo-2-ethoxy-3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCOc1c(OC)cc(Br)cc1-c1nc(C)c(C(=O)O)s1
InChIInChI=1S/C14H14BrNO4S/c1-4-20-11-9(5-8(15)6-10(11)19-3)13-16-7(2)12(21-13)14(17)18/h5-6H,4H2,1-3H3,(H,17,18)
InChIKeyTUSHDLPMSVBIMI-UHFFFAOYSA-N
MW372.24 g/mol
LogP3.99
Rot. Bonds5

About 2-(5-bromo-2-ethoxy-3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid

2-(5-bromo-2-ethoxy-3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 22682123) has the molecular formula C14H14BrNO4S and a molecular weight of 372.24 g/mol. Its IUPAC name is 2-(5-bromo-2-ethoxy-3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(5-bromo-2-ethoxy-3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID22682123
Molecular FormulaC14H14BrNO4S
Molecular Weight372.24 g/mol
Exact Mass370.98
IUPAC Name2-(5-bromo-2-ethoxy-3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCOc1c(OC)cc(Br)cc1-c1nc(C)c(C(=O)O)s1
InChIInChI=1S/C14H14BrNO4S/c1-4-20-11-9(5-8(15)6-10(11)19-3)13-16-7(2)12(21-13)14(17)18/h5-6H,4H2,1-3H3,(H,17,18)
InChIKeyTUSHDLPMSVBIMI-UHFFFAOYSA-N
XLogP3.99
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.24
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-bromo-4,5-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 60926807
2-[2-(5-bromo-2-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 22682315
2-(3-ethoxy-4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20991152
2-(2-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 4980399
2-(4-methoxy-2,3-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 95481168
2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9149547
2-(2-methoxy-4-methylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 68641689
2-(2-methoxy-5-methylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82091190
2-(2-ethoxy-3-methoxyphenyl)-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 20991959
2-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20988566
2-(5-bromo-2-ethoxy-3-methoxyphenoxy)acetic acid
CID 121210363
2-(5-bromo-2-methoxyphenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid
CID 114360575

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-ethoxy-3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(5-bromo-2-ethoxy-3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid (CID 22682123) is 2-(5-bromo-2-ethoxy-3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(5-bromo-2-ethoxy-3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(5-bromo-2-ethoxy-3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid is CCOc1c(OC)cc(Br)cc1-c1nc(C)c(C(=O)O)s1.
What is the InChIKey of 2-(5-bromo-2-ethoxy-3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is TUSHDLPMSVBIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO4S/c1-4-20-11-9(5-8(15)6-10(11)19-3)13-16-7(2)12(21-13)14(17)18/h5-6H,4H2,1-3H3,(H,17,18).
What are the key properties of 2-(5-bromo-2-ethoxy-3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
2-(5-bromo-2-ethoxy-3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 372.24 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-ethoxy-3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 22682123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).