5-[[2-(4-bromophenoxy)acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid

C13H11BrN2O4S — CID 60869760

IUPAC5-[[2-(4-bromophenoxy)acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)COc2ccc(Br)cc2)c1C(=O)O
InChIInChI=1S/C13H11BrN2O4S/c1-7-11(13(18)19)12(21-16-7)15-10(17)6-20-9-4-2-8(14)3-5-9/h2-5H,6H2,1H3,(H,15,17)(H,18,19)
InChIKeySOZUOHDYOHTLGJ-UHFFFAOYSA-N
MW371.21 g/mol
LogP2.93
Rot. Bonds5

About 5-[[2-(4-bromophenoxy)acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid

5-[[2-(4-bromophenoxy)acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 60869760) has the molecular formula C13H11BrN2O4S and a molecular weight of 371.21 g/mol. Its IUPAC name is 5-[[2-(4-bromophenoxy)acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(4-bromophenoxy)acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID60869760
Molecular FormulaC13H11BrN2O4S
Molecular Weight371.21 g/mol
Exact Mass369.96
IUPAC Name5-[[2-(4-bromophenoxy)acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)COc2ccc(Br)cc2)c1C(=O)O
InChIInChI=1S/C13H11BrN2O4S/c1-7-11(13(18)19)12(21-16-7)15-10(17)6-20-9-4-2-8(14)3-5-9/h2-5H,6H2,1H3,(H,15,17)(H,18,19)
InChIKeySOZUOHDYOHTLGJ-UHFFFAOYSA-N
XLogP2.93
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.21
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[2-(3-chlorophenoxy)acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 60870143
3-methyl-5-[(2-phenylmethoxyacetyl)amino]-1,2-thiazole-4-carboxylic acid
CID 60870314
3-methyl-5-[(2-propan-2-yloxyacetyl)amino]-1,2-thiazole-4-carboxylic acid
CID 112602057
5-(3-aminopropanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402258
3-methyl-5-[[2-(propan-2-ylamino)acetyl]amino]-1,2-thiazole-4-carboxylic acid
CID 79402493
5-[[2-(2-fluorophenyl)acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 60871549
5-[(3-bromobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 60868992
ethyl 5-acetyl-2-[[2-(4-bromophenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 1112443
N-(4-acetamidophenyl)-2-(4-bromophenoxy)acetamide
CID 1097313
5-[(2-amino-5-methoxybenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 115413519
2-(4-bromophenoxy)-N-(5-bromo-1,3-thiazol-2-yl)acetamide
CID 35524705
3-methyl-5-(3-methylpentanoylamino)-1,2-thiazole-4-carboxylic acid
CID 114873656

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-bromophenoxy)acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[[2-(4-bromophenoxy)acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid (CID 60869760) is 5-[[2-(4-bromophenoxy)acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[[2-(4-bromophenoxy)acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[[2-(4-bromophenoxy)acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid is Cc1nsc(NC(=O)COc2ccc(Br)cc2)c1C(=O)O.
What is the InChIKey of 5-[[2-(4-bromophenoxy)acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is SOZUOHDYOHTLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O4S/c1-7-11(13(18)19)12(21-16-7)15-10(17)6-20-9-4-2-8(14)3-5-9/h2-5H,6H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 5-[[2-(4-bromophenoxy)acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
5-[[2-(4-bromophenoxy)acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 371.21 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-bromophenoxy)acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 60869760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).