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

C23H45NO2S — CID 57075690

IUPAC3-(3-hexadecoxy-2-methoxypropyl)-2H-1,3-thiazole
SMILESCCCCCCCCCCCCCCCCOCC(CN1C=CSC1)OC
InChIInChI=1S/C23H45NO2S/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
InChIKeyDRWRMKMADRMRQL-UHFFFAOYSA-N
MW399.69 g/mol
LogP6.98
Rot. Bonds20

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

3-(3-hexadecoxy-2-methoxypropyl)-2H-1,3-thiazole (PubChem CID 57075690) has the molecular formula C23H45NO2S and a molecular weight of 399.69 g/mol. Its IUPAC name is 3-(3-hexadecoxy-2-methoxypropyl)-2H-1,3-thiazole.

Molecular Properties

Compound Name3-(3-hexadecoxy-2-methoxypropyl)-2H-1,3-thiazole
PubChem CID57075690
Molecular FormulaC23H45NO2S
Molecular Weight399.69 g/mol
Exact Mass399.32
IUPAC Name3-(3-hexadecoxy-2-methoxypropyl)-2H-1,3-thiazole
SMILESCCCCCCCCCCCCCCCCOCC(CN1C=CSC1)OC
InChIInChI=1S/C23H45NO2S/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
InChIKeyDRWRMKMADRMRQL-UHFFFAOYSA-N
XLogP6.98
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.69
LogP ≤ 56.98
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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Frequently Asked Questions

What is the IUPAC name of 3-(3-hexadecoxy-2-methoxypropyl)-2H-1,3-thiazole?
The IUPAC name of 3-(3-hexadecoxy-2-methoxypropyl)-2H-1,3-thiazole (CID 57075690) is 3-(3-hexadecoxy-2-methoxypropyl)-2H-1,3-thiazole.
What is the SMILES notation for 3-(3-hexadecoxy-2-methoxypropyl)-2H-1,3-thiazole?
The canonical SMILES for 3-(3-hexadecoxy-2-methoxypropyl)-2H-1,3-thiazole is CCCCCCCCCCCCCCCCOCC(CN1C=CSC1)OC.
What is the InChIKey of 3-(3-hexadecoxy-2-methoxypropyl)-2H-1,3-thiazole?
The InChIKey is DRWRMKMADRMRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45NO2S/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-hexadecoxy-2-methoxypropyl)-2H-1,3-thiazole?
3-(3-hexadecoxy-2-methoxypropyl)-2H-1,3-thiazole has a molecular weight of 399.69 g/mol, XLogP of 6.98, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hexadecoxy-2-methoxypropyl)-2H-1,3-thiazole is sourced from PubChem (CID 57075690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).