2-[2-acetamido-4-(4-bromophenyl)-1,3-thiazol-5-yl]acetic acid

C13H11BrN2O3S — CID 39199983

IUPAC2-[2-acetamido-4-(4-bromophenyl)-1,3-thiazol-5-yl]acetic acid
SMILESCC(=O)Nc1nc(-c2ccc(Br)cc2)c(CC(=O)O)s1
InChIInChI=1S/C13H11BrN2O3S/c1-7(17)15-13-16-12(10(20-13)6-11(18)19)8-2-4-9(14)5-3-8/h2-5H,6H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyBFVOXURDGALDAR-UHFFFAOYSA-N
MW355.21 g/mol
LogP3.16
Rot. Bonds4

About 2-[2-acetamido-4-(4-bromophenyl)-1,3-thiazol-5-yl]acetic acid

2-[2-acetamido-4-(4-bromophenyl)-1,3-thiazol-5-yl]acetic acid (PubChem CID 39199983) has the molecular formula C13H11BrN2O3S and a molecular weight of 355.21 g/mol. Its IUPAC name is 2-[2-acetamido-4-(4-bromophenyl)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-acetamido-4-(4-bromophenyl)-1,3-thiazol-5-yl]acetic acid
PubChem CID39199983
Molecular FormulaC13H11BrN2O3S
Molecular Weight355.21 g/mol
Exact Mass353.97
IUPAC Name2-[2-acetamido-4-(4-bromophenyl)-1,3-thiazol-5-yl]acetic acid
SMILESCC(=O)Nc1nc(-c2ccc(Br)cc2)c(CC(=O)O)s1
InChIInChI=1S/C13H11BrN2O3S/c1-7(17)15-13-16-12(10(20-13)6-11(18)19)8-2-4-9(14)5-3-8/h2-5H,6H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyBFVOXURDGALDAR-UHFFFAOYSA-N
XLogP3.16
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-acetamido-4-(4-ethylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 39199975
2-[2-[(4-methylbenzoyl)amino]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 39200245
2-[2-(2-methylpropanoylamino)-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 39200051
2-[2-(4-methylanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 956764
2-(4-bromophenyl)-N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)acetamide
CID 5227913
2-(2-acetamido-4-methyl-1,3-thiazol-5-yl)acetic acid
CID 82058750
2-[4-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]-1,3-thiazol-5-yl]acetic acid
CID 39200247
2-[2-benzamido-4-(4-chlorophenyl)-1,3-thiazol-5-yl]acetic acid
CID 39200227
2-[2-(3-methylanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 956720
2-[4-(4-ethoxyphenyl)-2-(2-methylpropanoylamino)-1,3-thiazol-5-yl]acetic acid
CID 97035884
N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-2,2-diphenylacetamide
CID 19226363
2-[2-(4-bromoanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate
CID 2175811

Frequently Asked Questions

What is the IUPAC name of 2-[2-acetamido-4-(4-bromophenyl)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-acetamido-4-(4-bromophenyl)-1,3-thiazol-5-yl]acetic acid (CID 39199983) is 2-[2-acetamido-4-(4-bromophenyl)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-acetamido-4-(4-bromophenyl)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-acetamido-4-(4-bromophenyl)-1,3-thiazol-5-yl]acetic acid is CC(=O)Nc1nc(-c2ccc(Br)cc2)c(CC(=O)O)s1.
What is the InChIKey of 2-[2-acetamido-4-(4-bromophenyl)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is BFVOXURDGALDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3S/c1-7(17)15-13-16-12(10(20-13)6-11(18)19)8-2-4-9(14)5-3-8/h2-5H,6H2,1H3,(H,18,19)(H,15,16,17).
What are the key properties of 2-[2-acetamido-4-(4-bromophenyl)-1,3-thiazol-5-yl]acetic acid?
2-[2-acetamido-4-(4-bromophenyl)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 355.21 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetamido-4-(4-bromophenyl)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 39199983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).