2-[2-(3-phenylpentan-3-yl)-1,3-thiazol-4-yl]acetic acid

C16H19NO2S — CID 63081510

IUPAC2-[2-(3-phenylpentan-3-yl)-1,3-thiazol-4-yl]acetic acid
SMILESCCC(CC)(c1ccccc1)c1nc(CC(=O)O)cs1
InChIInChI=1S/C16H19NO2S/c1-3-16(4-2,12-8-6-5-7-9-12)15-17-13(11-20-15)10-14(18)19/h5-9,11H,3-4,10H2,1-2H3,(H,18,19)
InChIKeyBYGYJDQDYXWHAC-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.88
Rot. Bonds6

About 2-[2-(3-phenylpentan-3-yl)-1,3-thiazol-4-yl]acetic acid

2-[2-(3-phenylpentan-3-yl)-1,3-thiazol-4-yl]acetic acid (PubChem CID 63081510) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-[2-(3-phenylpentan-3-yl)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-phenylpentan-3-yl)-1,3-thiazol-4-yl]acetic acid
PubChem CID63081510
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name2-[2-(3-phenylpentan-3-yl)-1,3-thiazol-4-yl]acetic acid
SMILESCCC(CC)(c1ccccc1)c1nc(CC(=O)O)cs1
InChIInChI=1S/C16H19NO2S/c1-3-16(4-2,12-8-6-5-7-9-12)15-17-13(11-20-15)10-14(18)19/h5-9,11H,3-4,10H2,1-2H3,(H,18,19)
InChIKeyBYGYJDQDYXWHAC-UHFFFAOYSA-N
XLogP3.88
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]acetic acid
CID 84779358
2-[2-(3-ethoxypentan-3-yl)-1,3-thiazol-4-yl]acetic acid
CID 116744488
2-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]acetic acid
CID 63892978
2-[2-(2-aminophenyl)-1,3-thiazol-4-yl]acetic acid;hydrochloride
CID 82548145
2-[2-(3-ethylpentan-3-ylamino)-1,3-thiazol-4-yl]acetic acid
CID 80576122
5-methyl-2-(3-phenylpentan-3-yl)-1,3-thiazole-4-carboxylic acid
CID 115422735
3-[2-[4-(carboxymethyl)-1,3-thiazol-2-yl]-2-methylpropyl]benzoic acid
CID 94761334
2-[2-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]acetic acid
CID 59238394
3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]-2-methyl-2-phenylpropanoic acid
CID 120701706
2-(2-ethoxy-1,3-thiazol-4-yl)acetic acid
CID 83876777
2-(2-pentan-3-yl-1,3-thiazol-4-yl)acetic acid
CID 62313602
2-[2-(2-methylprop-2-enyl)-1,3-thiazol-4-yl]acetic acid
CID 82054960

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-phenylpentan-3-yl)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(3-phenylpentan-3-yl)-1,3-thiazol-4-yl]acetic acid (CID 63081510) is 2-[2-(3-phenylpentan-3-yl)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-phenylpentan-3-yl)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(3-phenylpentan-3-yl)-1,3-thiazol-4-yl]acetic acid is CCC(CC)(c1ccccc1)c1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-(3-phenylpentan-3-yl)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is BYGYJDQDYXWHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-3-16(4-2,12-8-6-5-7-9-12)15-17-13(11-20-15)10-14(18)19/h5-9,11H,3-4,10H2,1-2H3,(H,18,19).
What are the key properties of 2-[2-(3-phenylpentan-3-yl)-1,3-thiazol-4-yl]acetic acid?
2-[2-(3-phenylpentan-3-yl)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 289.40 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-phenylpentan-3-yl)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 63081510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).