2-(5-hexadecyl-2-methyl-1,3-thiazol-4-yl)acetic acid

C22H39NO2S — CID 102100077

IUPAC2-(5-hexadecyl-2-methyl-1,3-thiazol-4-yl)acetic acid
SMILESCCCCCCCCCCCCCCCCc1sc(C)nc1CC(=O)O
InChIInChI=1S/C22H39NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-20(18-22(24)25)23-19(2)26-21/h3-18H2,1-2H3,(H,24,25)
InChIKeyJLAHPPSIJITLAN-UHFFFAOYSA-N
MW381.63 g/mol
LogP7.10
Rot. Bonds17

About 2-(5-hexadecyl-2-methyl-1,3-thiazol-4-yl)acetic acid

2-(5-hexadecyl-2-methyl-1,3-thiazol-4-yl)acetic acid (PubChem CID 102100077) has the molecular formula C22H39NO2S and a molecular weight of 381.63 g/mol. Its IUPAC name is 2-(5-hexadecyl-2-methyl-1,3-thiazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(5-hexadecyl-2-methyl-1,3-thiazol-4-yl)acetic acid
PubChem CID102100077
Molecular FormulaC22H39NO2S
Molecular Weight381.63 g/mol
Exact Mass381.27
IUPAC Name2-(5-hexadecyl-2-methyl-1,3-thiazol-4-yl)acetic acid
SMILESCCCCCCCCCCCCCCCCc1sc(C)nc1CC(=O)O
InChIInChI=1S/C22H39NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-20(18-22(24)25)23-19(2)26-21/h3-18H2,1-2H3,(H,24,25)
InChIKeyJLAHPPSIJITLAN-UHFFFAOYSA-N
XLogP7.10
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.63
LogP ≤ 57.10
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

2-(4,5-dipentyl-1,3-thiazol-2-yl)acetic acid
CID 70616107
4-hexyl-2-methyl-1,3-thiazole-5-carboxylic acid
CID 19885553
3-(4-ethyl-2-methyl-1,3-thiazol-5-yl)propanoic acid
CID 82428151
2-(4-methyl-2-pentyl-1,3-thiazol-5-yl)acetic acid
CID 82054967
2-[5-(2-hydroxyethyl)-2-methyl-1,3-thiazol-4-yl]acetate
CID 11970591
2-[2-methyl-5-(piperidin-1-ylmethyl)-1,3-thiazol-4-yl]acetic acid
CID 82069285
7-[5-[(E)-3-hydroxyoct-1-enyl]-2-methyl-1,3-thiazol-4-yl]heptanoic acid
CID 21406428
2-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methyl-1,3-thiazol-4-yl]acetic acid
CID 82069216
2-[5-[(dipropylamino)methyl]-2-ethyl-1,3-thiazol-4-yl]acetic acid
CID 82069200
2-bromo-5-pentyl-1,3-thiazole-4-carboxylic acid
CID 68515406
2-(5-hexyl-1,3-thiazol-2-yl)acetic acid
CID 3681414
2-[5-(diethylaminomethyl)-2-ethyl-1,3-thiazol-4-yl]acetic acid
CID 82069250

Frequently Asked Questions

What is the IUPAC name of 2-(5-hexadecyl-2-methyl-1,3-thiazol-4-yl)acetic acid?
The IUPAC name of 2-(5-hexadecyl-2-methyl-1,3-thiazol-4-yl)acetic acid (CID 102100077) is 2-(5-hexadecyl-2-methyl-1,3-thiazol-4-yl)acetic acid.
What is the SMILES notation for 2-(5-hexadecyl-2-methyl-1,3-thiazol-4-yl)acetic acid?
The canonical SMILES for 2-(5-hexadecyl-2-methyl-1,3-thiazol-4-yl)acetic acid is CCCCCCCCCCCCCCCCc1sc(C)nc1CC(=O)O.
What is the InChIKey of 2-(5-hexadecyl-2-methyl-1,3-thiazol-4-yl)acetic acid?
The InChIKey is JLAHPPSIJITLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-20(18-22(24)25)23-19(2)26-21/h3-18H2,1-2H3,(H,24,25).
What are the key properties of 2-(5-hexadecyl-2-methyl-1,3-thiazol-4-yl)acetic acid?
2-(5-hexadecyl-2-methyl-1,3-thiazol-4-yl)acetic acid has a molecular weight of 381.63 g/mol, XLogP of 7.10, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hexadecyl-2-methyl-1,3-thiazol-4-yl)acetic acid is sourced from PubChem (CID 102100077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).