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

C17H21NO2S — CID 84816847

IUPAC2-[4-methyl-2-[1-(4-propan-2-ylphenyl)ethyl]-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(C(C)c2ccc(C(C)C)cc2)sc1CC(=O)O
InChIInChI=1S/C17H21NO2S/c1-10(2)13-5-7-14(8-6-13)11(3)17-18-12(4)15(21-17)9-16(19)20/h5-8,10-11H,9H2,1-4H3,(H,19,20)
InChIKeyDFCDPNOMKZEPPQ-UHFFFAOYSA-N
MW303.43 g/mol
LogP4.35
Rot. Bonds5

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

2-[4-methyl-2-[1-(4-propan-2-ylphenyl)ethyl]-1,3-thiazol-5-yl]acetic acid (PubChem CID 84816847) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-[4-methyl-2-[1-(4-propan-2-ylphenyl)ethyl]-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-methyl-2-[1-(4-propan-2-ylphenyl)ethyl]-1,3-thiazol-5-yl]acetic acid
PubChem CID84816847
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name2-[4-methyl-2-[1-(4-propan-2-ylphenyl)ethyl]-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(C(C)c2ccc(C(C)C)cc2)sc1CC(=O)O
InChIInChI=1S/C17H21NO2S/c1-10(2)13-5-7-14(8-6-13)11(3)17-18-12(4)15(21-17)9-16(19)20/h5-8,10-11H,9H2,1-4H3,(H,19,20)
InChIKeyDFCDPNOMKZEPPQ-UHFFFAOYSA-N
XLogP4.35
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-methyl-2-[(4-propan-2-ylphenyl)methyl]-1,3-thiazol-5-yl]acetic acid
CID 82094233
2-[4-methyl-2-(4-propan-2-ylanilino)-1,3-thiazol-5-yl]acetic acid
CID 82065114
2-[2-(3,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 81492328
2-[2-(1-methoxybutyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 116705266
2-[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 79019725
2-[2-(4-methylanilino)-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 2295082
2-[2-(2-methylpropanoylamino)-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 39200051
2-[2-[1-[ethyl(2-hydroxyethyl)amino]propan-2-yl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 82163048
2-[2-anilino-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 23913706
4,5-dimethyl-2-(1-phenylethyl)-1,3-thiazole
CID 83382597
2-(2-acetamido-4-methyl-1,3-thiazol-5-yl)acetic acid
CID 82058750
3-(2-benzhydryl-4-methyl-1,3-thiazol-5-yl)propanoic acid
CID 82161879

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-[1-(4-propan-2-ylphenyl)ethyl]-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-methyl-2-[1-(4-propan-2-ylphenyl)ethyl]-1,3-thiazol-5-yl]acetic acid (CID 84816847) is 2-[4-methyl-2-[1-(4-propan-2-ylphenyl)ethyl]-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-methyl-2-[1-(4-propan-2-ylphenyl)ethyl]-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-methyl-2-[1-(4-propan-2-ylphenyl)ethyl]-1,3-thiazol-5-yl]acetic acid is Cc1nc(C(C)c2ccc(C(C)C)cc2)sc1CC(=O)O.
What is the InChIKey of 2-[4-methyl-2-[1-(4-propan-2-ylphenyl)ethyl]-1,3-thiazol-5-yl]acetic acid?
The InChIKey is DFCDPNOMKZEPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-10(2)13-5-7-14(8-6-13)11(3)17-18-12(4)15(21-17)9-16(19)20/h5-8,10-11H,9H2,1-4H3,(H,19,20).
What are the key properties of 2-[4-methyl-2-[1-(4-propan-2-ylphenyl)ethyl]-1,3-thiazol-5-yl]acetic acid?
2-[4-methyl-2-[1-(4-propan-2-ylphenyl)ethyl]-1,3-thiazol-5-yl]acetic acid has a molecular weight of 303.43 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-[1-(4-propan-2-ylphenyl)ethyl]-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 84816847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).