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

C16H19NO2S — CID 82094233

IUPAC2-[4-methyl-2-[(4-propan-2-ylphenyl)methyl]-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(Cc2ccc(C(C)C)cc2)sc1CC(=O)O
InChIInChI=1S/C16H19NO2S/c1-10(2)13-6-4-12(5-7-13)8-15-17-11(3)14(20-15)9-16(18)19/h4-7,10H,8-9H2,1-3H3,(H,18,19)
InChIKeyFCVAHVGRHQWEOS-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.79
Rot. Bonds5

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

2-[4-methyl-2-[(4-propan-2-ylphenyl)methyl]-1,3-thiazol-5-yl]acetic acid (PubChem CID 82094233) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-[4-methyl-2-[(4-propan-2-ylphenyl)methyl]-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-methyl-2-[(4-propan-2-ylphenyl)methyl]-1,3-thiazol-5-yl]acetic acid
PubChem CID82094233
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name2-[4-methyl-2-[(4-propan-2-ylphenyl)methyl]-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(Cc2ccc(C(C)C)cc2)sc1CC(=O)O
InChIInChI=1S/C16H19NO2S/c1-10(2)13-6-4-12(5-7-13)8-15-17-11(3)14(20-15)9-16(18)19/h4-7,10H,8-9H2,1-3H3,(H,18,19)
InChIKeyFCVAHVGRHQWEOS-UHFFFAOYSA-N
XLogP3.79
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-[(4-propan-2-ylphenyl)methyl]-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-methyl-2-[(4-propan-2-ylphenyl)methyl]-1,3-thiazol-5-yl]acetic acid (CID 82094233) is 2-[4-methyl-2-[(4-propan-2-ylphenyl)methyl]-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-methyl-2-[(4-propan-2-ylphenyl)methyl]-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-methyl-2-[(4-propan-2-ylphenyl)methyl]-1,3-thiazol-5-yl]acetic acid is Cc1nc(Cc2ccc(C(C)C)cc2)sc1CC(=O)O.
What is the InChIKey of 2-[4-methyl-2-[(4-propan-2-ylphenyl)methyl]-1,3-thiazol-5-yl]acetic acid?
The InChIKey is FCVAHVGRHQWEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-10(2)13-6-4-12(5-7-13)8-15-17-11(3)14(20-15)9-16(18)19/h4-7,10H,8-9H2,1-3H3,(H,18,19).
What are the key properties of 2-[4-methyl-2-[(4-propan-2-ylphenyl)methyl]-1,3-thiazol-5-yl]acetic acid?
2-[4-methyl-2-[(4-propan-2-ylphenyl)methyl]-1,3-thiazol-5-yl]acetic acid has a molecular weight of 289.40 g/mol, XLogP of 3.79, 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-[(4-propan-2-ylphenyl)methyl]-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 82094233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).