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

C15H17BrN2O4S — CID 9149547

IUPAC2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCOc1c(Br)cc(CNc2nc(C)c(C(=O)O)s2)cc1OC
InChIInChI=1S/C15H17BrN2O4S/c1-4-22-12-10(16)5-9(6-11(12)21-3)7-17-15-18-8(2)13(23-15)14(19)20/h5-6H,4,7H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyUVNLINCTPWDYCE-UHFFFAOYSA-N
MW401.28 g/mol
LogP3.93
Rot. Bonds7

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

2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 9149547) has the molecular formula C15H17BrN2O4S and a molecular weight of 401.28 g/mol. Its IUPAC name is 2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID9149547
Molecular FormulaC15H17BrN2O4S
Molecular Weight401.28 g/mol
Exact Mass400.01
IUPAC Name2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCOc1c(Br)cc(CNc2nc(C)c(C(=O)O)s2)cc1OC
InChIInChI=1S/C15H17BrN2O4S/c1-4-22-12-10(16)5-9(6-11(12)21-3)7-17-15-18-8(2)13(23-15)14(19)20/h5-6H,4,7H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyUVNLINCTPWDYCE-UHFFFAOYSA-N
XLogP3.93
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.28
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid with MolForge

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Related Compounds

4-methyl-2-[(3,4,5-trimethoxyphenyl)methylamino]-1,3-thiazole-5-carboxylic acid
CID 9149279
ethyl 2-[(3-bromo-4-ethoxy-5-methoxybenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 4817060
2-[(4-butoxy-3-ethoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9149454
2-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9149301
3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylbenzoic acid
CID 17059635
2-[(3-ethoxy-4-pentoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9149425
2-(5-bromo-2-ethoxy-3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 22682123
2-[(2,3-dimethoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9149231
4-[[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 17295691
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-methylpyridin-3-amine
CID 79043030
N-[4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-2-methoxyphenyl]acetamide
CID 78885123
2-[(4-bromothiophen-2-yl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80570644

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 9149547) is 2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid is CCOc1c(Br)cc(CNc2nc(C)c(C(=O)O)s2)cc1OC.
What is the InChIKey of 2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is UVNLINCTPWDYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O4S/c1-4-22-12-10(16)5-9(6-11(12)21-3)7-17-15-18-8(2)13(23-15)14(19)20/h5-6H,4,7H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 401.28 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 9149547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).