2-[2-(4-bromoanilino)-4-(2,5-dimethylphenyl)-1,3-thiazol-5-yl]acetic acid

C19H17BrN2O2S — CID 1339805

IUPAC2-[2-(4-bromoanilino)-4-(2,5-dimethylphenyl)-1,3-thiazol-5-yl]acetic acid
SMILESCc1ccc(C)c(-c2nc(Nc3ccc(Br)cc3)sc2CC(=O)O)c1
InChIInChI=1S/C19H17BrN2O2S/c1-11-3-4-12(2)15(9-11)18-16(10-17(23)24)25-19(22-18)21-14-7-5-13(20)6-8-14/h3-9H,10H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyRTZNFVFZOCQJMR-UHFFFAOYSA-N
MW417.33 g/mol
LogP5.56
Rot. Bonds5

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

2-[2-(4-bromoanilino)-4-(2,5-dimethylphenyl)-1,3-thiazol-5-yl]acetic acid (PubChem CID 1339805) has the molecular formula C19H17BrN2O2S and a molecular weight of 417.33 g/mol. Its IUPAC name is 2-[2-(4-bromoanilino)-4-(2,5-dimethylphenyl)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-bromoanilino)-4-(2,5-dimethylphenyl)-1,3-thiazol-5-yl]acetic acid
PubChem CID1339805
Molecular FormulaC19H17BrN2O2S
Molecular Weight417.33 g/mol
Exact Mass416.02
IUPAC Name2-[2-(4-bromoanilino)-4-(2,5-dimethylphenyl)-1,3-thiazol-5-yl]acetic acid
SMILESCc1ccc(C)c(-c2nc(Nc3ccc(Br)cc3)sc2CC(=O)O)c1
InChIInChI=1S/C19H17BrN2O2S/c1-11-3-4-12(2)15(9-11)18-16(10-17(23)24)25-19(22-18)21-14-7-5-13(20)6-8-14/h3-9H,10H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyRTZNFVFZOCQJMR-UHFFFAOYSA-N
XLogP5.56
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.33
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-methylanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 956764
2-[4-(2,5-dimethylphenyl)-2-methyl-1,3-thiazol-5-yl]acetic acid
CID 2236513
2-[2-(3-methylanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 956720
2-[2-(4-bromoanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate
CID 2175811
2-[2-(3-chloro-4-methylanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 1001993
2-[4-(4-methoxyphenyl)-2-(4-methylanilino)-1,3-thiazol-5-yl]acetic acid
CID 3145343
2-[2-(4-methylanilino)-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 2295082
2-[2-acetamido-4-(4-bromophenyl)-1,3-thiazol-5-yl]acetic acid
CID 39199983
2-[4-(2,4-dimethylphenyl)-2-methyl-1,3-thiazol-5-yl]acetic acid
CID 3159723
2-[5-bromo-2-(2,5-dimethylphenyl)-1,3-thiazol-4-yl]acetic acid
CID 84606694
2-[4-methyl-2-(4-propan-2-ylanilino)-1,3-thiazol-5-yl]acetic acid
CID 82065114
2-[4-(2,5-dimethoxyphenyl)-2-(4-methylanilino)-1,3-thiazol-5-yl]acetate
CID 7460125

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromoanilino)-4-(2,5-dimethylphenyl)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-(4-bromoanilino)-4-(2,5-dimethylphenyl)-1,3-thiazol-5-yl]acetic acid (CID 1339805) is 2-[2-(4-bromoanilino)-4-(2,5-dimethylphenyl)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-bromoanilino)-4-(2,5-dimethylphenyl)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(4-bromoanilino)-4-(2,5-dimethylphenyl)-1,3-thiazol-5-yl]acetic acid is Cc1ccc(C)c(-c2nc(Nc3ccc(Br)cc3)sc2CC(=O)O)c1.
What is the InChIKey of 2-[2-(4-bromoanilino)-4-(2,5-dimethylphenyl)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is RTZNFVFZOCQJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O2S/c1-11-3-4-12(2)15(9-11)18-16(10-17(23)24)25-19(22-18)21-14-7-5-13(20)6-8-14/h3-9H,10H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-[2-(4-bromoanilino)-4-(2,5-dimethylphenyl)-1,3-thiazol-5-yl]acetic acid?
2-[2-(4-bromoanilino)-4-(2,5-dimethylphenyl)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 417.33 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromoanilino)-4-(2,5-dimethylphenyl)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 1339805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).