3-(1-hexadecoxypropan-2-yl)-2H-1,3-thiazole

C22H43NOS — CID 57134100

IUPAC3-(1-hexadecoxypropan-2-yl)-2H-1,3-thiazole
SMILESCCCCCCCCCCCCCCCCOCC(C)N1C=CSC1
InChIInChI=1S/C22H43NOS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-24-20-22(2)23-17-19-25-21-23/h17,19,22H,3-16,18,20-21H2,1-2H3
InChIKeyPFAWAGKPZXTRLN-UHFFFAOYSA-N
MW369.66 g/mol
LogP7.35
Rot. Bonds18

About 3-(1-hexadecoxypropan-2-yl)-2H-1,3-thiazole

3-(1-hexadecoxypropan-2-yl)-2H-1,3-thiazole (PubChem CID 57134100) has the molecular formula C22H43NOS and a molecular weight of 369.66 g/mol. Its IUPAC name is 3-(1-hexadecoxypropan-2-yl)-2H-1,3-thiazole.

Molecular Properties

Compound Name3-(1-hexadecoxypropan-2-yl)-2H-1,3-thiazole
PubChem CID57134100
Molecular FormulaC22H43NOS
Molecular Weight369.66 g/mol
Exact Mass369.31
IUPAC Name3-(1-hexadecoxypropan-2-yl)-2H-1,3-thiazole
SMILESCCCCCCCCCCCCCCCCOCC(C)N1C=CSC1
InChIInChI=1S/C22H43NOS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-24-20-22(2)23-17-19-25-21-23/h17,19,22H,3-16,18,20-21H2,1-2H3
InChIKeyPFAWAGKPZXTRLN-UHFFFAOYSA-N
XLogP7.35
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.66
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(1-hexadecoxypropan-2-yl)-2H-1,3-thiazole?
The IUPAC name of 3-(1-hexadecoxypropan-2-yl)-2H-1,3-thiazole (CID 57134100) is 3-(1-hexadecoxypropan-2-yl)-2H-1,3-thiazole.
What is the SMILES notation for 3-(1-hexadecoxypropan-2-yl)-2H-1,3-thiazole?
The canonical SMILES for 3-(1-hexadecoxypropan-2-yl)-2H-1,3-thiazole is CCCCCCCCCCCCCCCCOCC(C)N1C=CSC1.
What is the InChIKey of 3-(1-hexadecoxypropan-2-yl)-2H-1,3-thiazole?
The InChIKey is PFAWAGKPZXTRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43NOS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-24-20-22(2)23-17-19-25-21-23/h17,19,22H,3-16,18,20-21H2,1-2H3.
What are the key properties of 3-(1-hexadecoxypropan-2-yl)-2H-1,3-thiazole?
3-(1-hexadecoxypropan-2-yl)-2H-1,3-thiazole has a molecular weight of 369.66 g/mol, XLogP of 7.35, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hexadecoxypropan-2-yl)-2H-1,3-thiazole is sourced from PubChem (CID 57134100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).