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

C21H37NO3S — CID 123466520

IUPAC2-[2-(1-hydroxyhexadecyl)-1,3-thiazol-4-yl]acetic acid
SMILESCCCCCCCCCCCCCCCC(O)c1nc(CC(=O)O)cs1
InChIInChI=1S/C21H37NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)21-22-18(17-26-21)16-20(24)25/h17,19,23H,2-16H2,1H3,(H,24,25)
InChIKeyISBSTHQZZDUNHU-UHFFFAOYSA-N
MW383.60 g/mol
LogP6.28
Rot. Bonds17

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

2-[2-(1-hydroxyhexadecyl)-1,3-thiazol-4-yl]acetic acid (PubChem CID 123466520) has the molecular formula C21H37NO3S and a molecular weight of 383.60 g/mol. Its IUPAC name is 2-[2-(1-hydroxyhexadecyl)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(1-hydroxyhexadecyl)-1,3-thiazol-4-yl]acetic acid
PubChem CID123466520
Molecular FormulaC21H37NO3S
Molecular Weight383.60 g/mol
Exact Mass383.25
IUPAC Name2-[2-(1-hydroxyhexadecyl)-1,3-thiazol-4-yl]acetic acid
SMILESCCCCCCCCCCCCCCCC(O)c1nc(CC(=O)O)cs1
InChIInChI=1S/C21H37NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)21-22-18(17-26-21)16-20(24)25/h17,19,23H,2-16H2,1H3,(H,24,25)
InChIKeyISBSTHQZZDUNHU-UHFFFAOYSA-N
XLogP6.28
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.60
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-hydroxyhexadecyl)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(1-hydroxyhexadecyl)-1,3-thiazol-4-yl]acetic acid (CID 123466520) is 2-[2-(1-hydroxyhexadecyl)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(1-hydroxyhexadecyl)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(1-hydroxyhexadecyl)-1,3-thiazol-4-yl]acetic acid is CCCCCCCCCCCCCCCC(O)c1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-(1-hydroxyhexadecyl)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is ISBSTHQZZDUNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)21-22-18(17-26-21)16-20(24)25/h17,19,23H,2-16H2,1H3,(H,24,25).
What are the key properties of 2-[2-(1-hydroxyhexadecyl)-1,3-thiazol-4-yl]acetic acid?
2-[2-(1-hydroxyhexadecyl)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 383.60 g/mol, XLogP of 6.28, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-hydroxyhexadecyl)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 123466520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).