2-(1-hydroxyhexadecyl)-1,3-thiazole-4-carboxylic acid

C20H35NO3S — CID 123957885

IUPAC2-(1-hydroxyhexadecyl)-1,3-thiazole-4-carboxylic acid
SMILESCCCCCCCCCCCCCCCC(O)c1nc(C(=O)O)cs1
InChIInChI=1S/C20H35NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(22)19-21-17(16-25-19)20(23)24/h16,18,22H,2-15H2,1H3,(H,23,24)
InChIKeyXENKNWPOTNSHQC-UHFFFAOYSA-N
MW369.57 g/mol
LogP6.36
Rot. Bonds16

About 2-(1-hydroxyhexadecyl)-1,3-thiazole-4-carboxylic acid

2-(1-hydroxyhexadecyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 123957885) has the molecular formula C20H35NO3S and a molecular weight of 369.57 g/mol. Its IUPAC name is 2-(1-hydroxyhexadecyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(1-hydroxyhexadecyl)-1,3-thiazole-4-carboxylic acid
PubChem CID123957885
Molecular FormulaC20H35NO3S
Molecular Weight369.57 g/mol
Exact Mass369.23
IUPAC Name2-(1-hydroxyhexadecyl)-1,3-thiazole-4-carboxylic acid
SMILESCCCCCCCCCCCCCCCC(O)c1nc(C(=O)O)cs1
InChIInChI=1S/C20H35NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(22)19-21-17(16-25-19)20(23)24/h16,18,22H,2-15H2,1H3,(H,23,24)
InChIKeyXENKNWPOTNSHQC-UHFFFAOYSA-N
XLogP6.36
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.57
LogP ≤ 56.36
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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Related Compounds

2-[2-(1-hydroxyhexadecyl)-1,3-thiazol-4-yl]acetic acid
CID 123466520
1-(4-methyl-1,3-thiazol-2-yl)hexan-1-ol
CID 104769495
2-[(1S)-1-hydroxyethyl]-1,3-thiazole-4-carboxylic acid
CID 45103110
2-[1-hydroxy-4-methyl-3-[pentanoyl(pentylsulfanyl)amino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 154959074
2-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid
CID 138455984
2-[1-(pentan-2-ylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 107886517
7-(1-hydroxynonyl)quinoline-2-carboxylic acid
CID 54296582
1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]heptan-1-one
CID 116585789
2-[1-ethoxy-3-(hexylamino)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
CID 168969089
2-(1-acetyloxypropyl)-1,3-thiazole-4-carboxylic acid
CID 123487307
1-(1,3-thiazol-2-yl)octan-1-ol
CID 10943825
2-[1-(methylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 105442108

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxyhexadecyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(1-hydroxyhexadecyl)-1,3-thiazole-4-carboxylic acid (CID 123957885) is 2-(1-hydroxyhexadecyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(1-hydroxyhexadecyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(1-hydroxyhexadecyl)-1,3-thiazole-4-carboxylic acid is CCCCCCCCCCCCCCCC(O)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-(1-hydroxyhexadecyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is XENKNWPOTNSHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(22)19-21-17(16-25-19)20(23)24/h16,18,22H,2-15H2,1H3,(H,23,24).
What are the key properties of 2-(1-hydroxyhexadecyl)-1,3-thiazole-4-carboxylic acid?
2-(1-hydroxyhexadecyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 369.57 g/mol, XLogP of 6.36, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxyhexadecyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 123957885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).