3-(3-hexadecylsulfanyl-2-methoxypropyl)-2H-1,3-thiazole

C23H45NOS2 — CID 56990319

IUPAC3-(3-hexadecylsulfanyl-2-methoxypropyl)-2H-1,3-thiazole
SMILESCCCCCCCCCCCCCCCCSCC(CN1C=CSC1)OC
InChIInChI=1S/C23H45NOS2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-26-21-23(25-2)20-24-17-19-27-22-24/h17,19,23H,3-16,18,20-22H2,1-2H3
InChIKeyXBXMOFQSSSYOFO-UHFFFAOYSA-N
MW415.75 g/mol
LogP7.69
Rot. Bonds20

About 3-(3-hexadecylsulfanyl-2-methoxypropyl)-2H-1,3-thiazole

3-(3-hexadecylsulfanyl-2-methoxypropyl)-2H-1,3-thiazole (PubChem CID 56990319) has the molecular formula C23H45NOS2 and a molecular weight of 415.75 g/mol. Its IUPAC name is 3-(3-hexadecylsulfanyl-2-methoxypropyl)-2H-1,3-thiazole.

Molecular Properties

Compound Name3-(3-hexadecylsulfanyl-2-methoxypropyl)-2H-1,3-thiazole
PubChem CID56990319
Molecular FormulaC23H45NOS2
Molecular Weight415.75 g/mol
Exact Mass415.29
IUPAC Name3-(3-hexadecylsulfanyl-2-methoxypropyl)-2H-1,3-thiazole
SMILESCCCCCCCCCCCCCCCCSCC(CN1C=CSC1)OC
InChIInChI=1S/C23H45NOS2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-26-21-23(25-2)20-24-17-19-27-22-24/h17,19,23H,3-16,18,20-22H2,1-2H3
InChIKeyXBXMOFQSSSYOFO-UHFFFAOYSA-N
XLogP7.69
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.75
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-hexadecylsulfanylethyl)-2H-1,3-thiazole;hydroiodide
CID 173329959
3-hexadecyl-2H-1,3-thiazole
CID 57301899
[1-(3-methyl-2H-imidazol-1-yl)-3-octadecylsulfanylpropan-2-yl] acetate;hydroiodide
CID 173329993
3-butyl-2H-1,3-thiazole
CID 57017681
2-methoxy-3-octadec-9-enylsulfanylpropan-1-ol
CID 54426160
(4-hexadecylsulfanyl-3-methoxybutyl)phosphonic acid
CID 85135224
1-(2-hexylsulfanylpropylsulfanyl)hexane
CID 4232997
3-[4-(3-octadecan-3-yloxypropoxy)butyl]-2H-1,3-thiazole;hydroiodide
CID 173410739
2-ethoxy-3-hexadecylsulfanylpropan-1-ol
CID 14282492
1-[(2S)-2-[(2R)-1-hexylsulfanylpropan-2-yl]oxypropyl]sulfanylhexane
CID 27255783
(5S)-5-methoxyundecane
CID 118889956
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436

Frequently Asked Questions

What is the IUPAC name of 3-(3-hexadecylsulfanyl-2-methoxypropyl)-2H-1,3-thiazole?
The IUPAC name of 3-(3-hexadecylsulfanyl-2-methoxypropyl)-2H-1,3-thiazole (CID 56990319) is 3-(3-hexadecylsulfanyl-2-methoxypropyl)-2H-1,3-thiazole.
What is the SMILES notation for 3-(3-hexadecylsulfanyl-2-methoxypropyl)-2H-1,3-thiazole?
The canonical SMILES for 3-(3-hexadecylsulfanyl-2-methoxypropyl)-2H-1,3-thiazole is CCCCCCCCCCCCCCCCSCC(CN1C=CSC1)OC.
What is the InChIKey of 3-(3-hexadecylsulfanyl-2-methoxypropyl)-2H-1,3-thiazole?
The InChIKey is XBXMOFQSSSYOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45NOS2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-26-21-23(25-2)20-24-17-19-27-22-24/h17,19,23H,3-16,18,20-22H2,1-2H3.
What are the key properties of 3-(3-hexadecylsulfanyl-2-methoxypropyl)-2H-1,3-thiazole?
3-(3-hexadecylsulfanyl-2-methoxypropyl)-2H-1,3-thiazole has a molecular weight of 415.75 g/mol, XLogP of 7.69, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hexadecylsulfanyl-2-methoxypropyl)-2H-1,3-thiazole is sourced from PubChem (CID 56990319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).