2-(4-hexyl-2-oxo-1,3-thiazol-3-yl)acetic acid

C11H17NO3S — CID 102625994

IUPAC2-(4-hexyl-2-oxo-1,3-thiazol-3-yl)acetic acid
SMILESCCCCCCc1csc(=O)n1CC(=O)O
InChIInChI=1S/C11H17NO3S/c1-2-3-4-5-6-9-8-16-11(15)12(9)7-10(13)14/h8H,2-7H2,1H3,(H,13,14)
InChIKeyCKFPOVJMNAEFHB-UHFFFAOYSA-N
MW243.33 g/mol
LogP2.12
Rot. Bonds7

About 2-(4-hexyl-2-oxo-1,3-thiazol-3-yl)acetic acid

2-(4-hexyl-2-oxo-1,3-thiazol-3-yl)acetic acid (PubChem CID 102625994) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 2-(4-hexyl-2-oxo-1,3-thiazol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(4-hexyl-2-oxo-1,3-thiazol-3-yl)acetic acid
PubChem CID102625994
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name2-(4-hexyl-2-oxo-1,3-thiazol-3-yl)acetic acid
SMILESCCCCCCc1csc(=O)n1CC(=O)O
InChIInChI=1S/C11H17NO3S/c1-2-3-4-5-6-9-8-16-11(15)12(9)7-10(13)14/h8H,2-7H2,1H3,(H,13,14)
InChIKeyCKFPOVJMNAEFHB-UHFFFAOYSA-N
XLogP2.12
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 52.12
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

3-(4-hexyl-2-oxo-1,3-thiazol-3-yl)propanoic acid
CID 102625996
2-(4-butan-2-yl-2-oxo-1,3-thiazol-3-yl)acetic acid
CID 60917585
2-(3,4-dioctadecylpyrrol-1-yl)acetic acid
CID 71338781
2-(2-oxo-4-thiophen-3-yl-1,3-thiazol-3-yl)acetic acid
CID 62090846
2-[(4-hexyl-1,3-thiazol-2-yl)sulfanyl]acetic acid
CID 102626094
2-(2-oxo-4-thiophen-2-yl-1,3-thiazol-3-yl)acetic acid
CID 16768259
4-dodecylthiophene-2-carboxylic acid
CID 70496185
2,3-didecylcyclohexa-2,5-diene-1,4-dione;hydrochloride
CID 175360456
2-[4-(4-chloro-3-methylphenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid
CID 92936551
acetic acid;4-ethyl-2-tridecyl-1,3-thiazole
CID 70113929
decane;propanoic acid
CID 158826686
2-[5-[(4-hexylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 18754286

Frequently Asked Questions

What is the IUPAC name of 2-(4-hexyl-2-oxo-1,3-thiazol-3-yl)acetic acid?
The IUPAC name of 2-(4-hexyl-2-oxo-1,3-thiazol-3-yl)acetic acid (CID 102625994) is 2-(4-hexyl-2-oxo-1,3-thiazol-3-yl)acetic acid.
What is the SMILES notation for 2-(4-hexyl-2-oxo-1,3-thiazol-3-yl)acetic acid?
The canonical SMILES for 2-(4-hexyl-2-oxo-1,3-thiazol-3-yl)acetic acid is CCCCCCc1csc(=O)n1CC(=O)O.
What is the InChIKey of 2-(4-hexyl-2-oxo-1,3-thiazol-3-yl)acetic acid?
The InChIKey is CKFPOVJMNAEFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-2-3-4-5-6-9-8-16-11(15)12(9)7-10(13)14/h8H,2-7H2,1H3,(H,13,14).
What are the key properties of 2-(4-hexyl-2-oxo-1,3-thiazol-3-yl)acetic acid?
2-(4-hexyl-2-oxo-1,3-thiazol-3-yl)acetic acid has a molecular weight of 243.33 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexyl-2-oxo-1,3-thiazol-3-yl)acetic acid is sourced from PubChem (CID 102625994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).