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

C12H11BrN2O3S — CID 82860177

IUPAC5-(4-bromo-3-methoxyanilino)-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCOc1cc(Nc2snc(C)c2C(=O)O)ccc1Br
InChIInChI=1S/C12H11BrN2O3S/c1-6-10(12(16)17)11(19-15-6)14-7-3-4-8(13)9(5-7)18-2/h3-5,14H,1-2H3,(H,16,17)
InChIKeyJEYBLEAAOZUSTA-UHFFFAOYSA-N
MW343.20 g/mol
LogP3.66
Rot. Bonds4

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

5-(4-bromo-3-methoxyanilino)-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 82860177) has the molecular formula C12H11BrN2O3S and a molecular weight of 343.20 g/mol. Its IUPAC name is 5-(4-bromo-3-methoxyanilino)-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-bromo-3-methoxyanilino)-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID82860177
Molecular FormulaC12H11BrN2O3S
Molecular Weight343.20 g/mol
Exact Mass341.97
IUPAC Name5-(4-bromo-3-methoxyanilino)-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCOc1cc(Nc2snc(C)c2C(=O)O)ccc1Br
InChIInChI=1S/C12H11BrN2O3S/c1-6-10(12(16)17)11(19-15-6)14-7-3-4-8(13)9(5-7)18-2/h3-5,14H,1-2H3,(H,16,17)
InChIKeyJEYBLEAAOZUSTA-UHFFFAOYSA-N
XLogP3.66
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.20
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-5-(4-methylanilino)-1,2-thiazole-4-carboxylic acid
CID 79402442
5-(2-methoxy-5-methylanilino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402049
5-(2,4-dimethoxyanilino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402513
ethyl 5-(4-fluoro-3-methoxyanilino)-3-methyl-1,2-thiazole-4-carboxylate
CID 114841042
5-(3-fluoroanilino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79401895
5-(3-chloroanilino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79403075
2-(4-bromo-3-methoxyanilino)-4-methylpyrimidine-5-carboxylic acid
CID 83184960
5-[(2-methoxy-5-methylbenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 60869940
5-acetyl-2-(4-bromo-3-methoxyanilino)-1,3-thiazole-4-carboxylic acid
CID 106697969
5-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79397195
5-[(3-amino-4-bromobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 107813189
2-(4-bromo-3-methoxyanilino)acetic acid
CID 82868181

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-3-methoxyanilino)-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-(4-bromo-3-methoxyanilino)-3-methyl-1,2-thiazole-4-carboxylic acid (CID 82860177) is 5-(4-bromo-3-methoxyanilino)-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-bromo-3-methoxyanilino)-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(4-bromo-3-methoxyanilino)-3-methyl-1,2-thiazole-4-carboxylic acid is COc1cc(Nc2snc(C)c2C(=O)O)ccc1Br.
What is the InChIKey of 5-(4-bromo-3-methoxyanilino)-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is JEYBLEAAOZUSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3S/c1-6-10(12(16)17)11(19-15-6)14-7-3-4-8(13)9(5-7)18-2/h3-5,14H,1-2H3,(H,16,17).
What are the key properties of 5-(4-bromo-3-methoxyanilino)-3-methyl-1,2-thiazole-4-carboxylic acid?
5-(4-bromo-3-methoxyanilino)-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 343.20 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-3-methoxyanilino)-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 82860177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).