2-[2-anilino-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid

C20H20N2O2S — CID 23913706

IUPAC2-[2-anilino-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid
SMILESCC(C)c1ccc(-c2nc(Nc3ccccc3)sc2CC(=O)O)cc1
InChIInChI=1S/C20H20N2O2S/c1-13(2)14-8-10-15(11-9-14)19-17(12-18(23)24)25-20(22-19)21-16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyYIWLLHXWBYKPQH-UHFFFAOYSA-N
MW352.46 g/mol
LogP5.30
Rot. Bonds6

About 2-[2-anilino-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid

2-[2-anilino-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid (PubChem CID 23913706) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is 2-[2-anilino-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-anilino-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid
PubChem CID23913706
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name2-[2-anilino-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid
SMILESCC(C)c1ccc(-c2nc(Nc3ccccc3)sc2CC(=O)O)cc1
InChIInChI=1S/C20H20N2O2S/c1-13(2)14-8-10-15(11-9-14)19-17(12-18(23)24)25-20(22-19)21-16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyYIWLLHXWBYKPQH-UHFFFAOYSA-N
XLogP5.30
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.46
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-methylanilino)-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 2295082
2-[2-(2-fluoroanilino)-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 1342304
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-methyl-2-(4-propan-2-ylanilino)-1,3-thiazol-5-yl]acetic acid
CID 82065114
2-[2-(3-methylanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 956720
2-[4-(4-methoxyphenyl)-2-(4-methylanilino)-1,3-thiazol-5-yl]acetic acid
CID 3145343
2-[2-(3-chloroanilino)-4-(4-chlorophenyl)-1,3-thiazol-5-yl]acetic acid
CID 100950880
2-[2-(3-chloroanilino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid
CID 1342093
2-[2-(3-chloro-4-methylanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 1001993
2-[2-(2-fluoroanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 3145375
2-[4-(4-ethylphenyl)-2-(2-fluoroanilino)-1,3-thiazol-5-yl]acetic acid
CID 23770800

Frequently Asked Questions

What is the IUPAC name of 2-[2-anilino-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-anilino-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid (CID 23913706) is 2-[2-anilino-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-anilino-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-anilino-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid is CC(C)c1ccc(-c2nc(Nc3ccccc3)sc2CC(=O)O)cc1.
What is the InChIKey of 2-[2-anilino-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is YIWLLHXWBYKPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-13(2)14-8-10-15(11-9-14)19-17(12-18(23)24)25-20(22-19)21-16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-[2-anilino-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid?
2-[2-anilino-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 352.46 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-anilino-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 23913706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).