2-[2-(4-butoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid

C22H23NO3S — CID 20993428

IUPAC2-[2-(4-butoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
SMILESCCCCOc1ccc(-c2nc(-c3ccc(C)cc3)c(CC(=O)O)s2)cc1
InChIInChI=1S/C22H23NO3S/c1-3-4-13-26-18-11-9-17(10-12-18)22-23-21(19(27-22)14-20(24)25)16-7-5-15(2)6-8-16/h5-12H,3-4,13-14H2,1-2H3,(H,24,25)
InChIKeyRUFKBRJHPCABSE-UHFFFAOYSA-N
MW381.50 g/mol
LogP5.59
Rot. Bonds8

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

2-[2-(4-butoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid (PubChem CID 20993428) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-[2-(4-butoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-butoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
PubChem CID20993428
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Name2-[2-(4-butoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
SMILESCCCCOc1ccc(-c2nc(-c3ccc(C)cc3)c(CC(=O)O)s2)cc1
InChIInChI=1S/C22H23NO3S/c1-3-4-13-26-18-11-9-17(10-12-18)22-23-21(19(27-22)14-20(24)25)16-7-5-15(2)6-8-16/h5-12H,3-4,13-14H2,1-2H3,(H,24,25)
InChIKeyRUFKBRJHPCABSE-UHFFFAOYSA-N
XLogP5.59
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.50
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-methoxyphenyl)-2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetic acid
CID 46230235
2-[2-(2-ethoxy-4-methoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 20987349
5-amino-2-(4-butoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 103199894
2-[2-(4-chlorophenyl)-4-(4-phenylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 35211552
2-[4-(4-methoxyphenyl)-2-(4-methylanilino)-1,3-thiazol-5-yl]acetic acid
CID 3145343
2-[4-(4-chloro-3-phosphanylphenyl)-2-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid
CID 122490676
4-methyl-2-(4-propoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 4980405
2-[4-(4-chlorophenyl)-2-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid
CID 59384906
2-[4-(4-methylphenyl)-2-(N-phenylanilino)-1,3-thiazol-5-yl]acetic acid
CID 71188401
2-[2-phenyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]acetic acid
CID 154363492
2-[4-(4-ethoxyphenyl)-2-(2-methylpropanoylamino)-1,3-thiazol-5-yl]acetic acid
CID 97035884
2-[2-ethyl-4-(4-ethylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 82069356

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-butoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-(4-butoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid (CID 20993428) is 2-[2-(4-butoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-butoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(4-butoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid is CCCCOc1ccc(-c2nc(-c3ccc(C)cc3)c(CC(=O)O)s2)cc1.
What is the InChIKey of 2-[2-(4-butoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is RUFKBRJHPCABSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S/c1-3-4-13-26-18-11-9-17(10-12-18)22-23-21(19(27-22)14-20(24)25)16-7-5-15(2)6-8-16/h5-12H,3-4,13-14H2,1-2H3,(H,24,25).
What are the key properties of 2-[2-(4-butoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid?
2-[2-(4-butoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 381.50 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-butoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 20993428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).