2-(5-hexyl-1,3-thiazol-2-yl)acetic acid

C11H17NO2S — CID 3681414

IUPAC2-(5-hexyl-1,3-thiazol-2-yl)acetic acid
SMILESCCCCCCc1cnc(CC(=O)O)s1
InChIInChI=1S/C11H17NO2S/c1-2-3-4-5-6-9-8-12-10(15-9)7-11(13)14/h8H,2-7H2,1H3,(H,13,14)
InChIKeyPLWNTLCONSJGBR-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.89
Rot. Bonds7

About 2-(5-hexyl-1,3-thiazol-2-yl)acetic acid

2-(5-hexyl-1,3-thiazol-2-yl)acetic acid (PubChem CID 3681414) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is 2-(5-hexyl-1,3-thiazol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(5-hexyl-1,3-thiazol-2-yl)acetic acid
PubChem CID3681414
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name2-(5-hexyl-1,3-thiazol-2-yl)acetic acid
SMILESCCCCCCc1cnc(CC(=O)O)s1
InChIInChI=1S/C11H17NO2S/c1-2-3-4-5-6-9-8-12-10(15-9)7-11(13)14/h8H,2-7H2,1H3,(H,13,14)
InChIKeyPLWNTLCONSJGBR-UHFFFAOYSA-N
XLogP2.89
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-1-(5-pentyl-1,3-thiazol-2-yl)methanamine
CID 3249621
ethyl 5-pentyl-1,3-thiazole-2-carboxylate;5-pentyl-1,3-thiazole-2-carboxylic acid
CID 139349558
2-(4,5-dipentyl-1,3-thiazol-2-yl)acetic acid
CID 70616107
(1S)-1-(5-hexyl-1,3-thiazol-2-yl)propan-1-amine
CID 101037825
2,5-dipropyl-1,3-thiazole
CID 588151
5-(2-methyl-1,3-thiazol-5-yl)pentanoic acid
CID 21405586
2-(5-hexylfuran-2-yl)acetic acid
CID 10954815
2-hexyl-5-methyl-1,3-thiazole
CID 91750864
3-[2-(fluoromethyl)-1,3-thiazol-5-yl]propanoic acid
CID 84771017
2-(4-methyl-2-pentyl-1,3-thiazol-5-yl)acetic acid
CID 82054967
2-[4-(5-decylpyrimidin-2-yl)phenyl]acetic acid
CID 70283460
5-bromo-2-undecyl-1,3-thiazole
CID 147585581

Frequently Asked Questions

What is the IUPAC name of 2-(5-hexyl-1,3-thiazol-2-yl)acetic acid?
The IUPAC name of 2-(5-hexyl-1,3-thiazol-2-yl)acetic acid (CID 3681414) is 2-(5-hexyl-1,3-thiazol-2-yl)acetic acid.
What is the SMILES notation for 2-(5-hexyl-1,3-thiazol-2-yl)acetic acid?
The canonical SMILES for 2-(5-hexyl-1,3-thiazol-2-yl)acetic acid is CCCCCCc1cnc(CC(=O)O)s1.
What is the InChIKey of 2-(5-hexyl-1,3-thiazol-2-yl)acetic acid?
The InChIKey is PLWNTLCONSJGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-2-3-4-5-6-9-8-12-10(15-9)7-11(13)14/h8H,2-7H2,1H3,(H,13,14).
What are the key properties of 2-(5-hexyl-1,3-thiazol-2-yl)acetic acid?
2-(5-hexyl-1,3-thiazol-2-yl)acetic acid has a molecular weight of 227.33 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hexyl-1,3-thiazol-2-yl)acetic acid is sourced from PubChem (CID 3681414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).