3-[(2-heptadecyl-1,3-oxathiolan-4-yl)methyl]-2H-1,3-thiazole

C24H45NOS2 — CID 56979202

IUPAC3-[(2-heptadecyl-1,3-oxathiolan-4-yl)methyl]-2H-1,3-thiazole
SMILESCCCCCCCCCCCCCCCCCC1OCC(CN2C=CSC2)S1
InChIInChI=1S/C24H45NOS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-26-21-23(28-24)20-25-18-19-27-22-25/h18-19,23-24H,2-17,20-22H2,1H3
InChIKeySFBCQHCGDISSCR-UHFFFAOYSA-N
MW427.76 g/mol
LogP8.18
Rot. Bonds18

About 3-[(2-heptadecyl-1,3-oxathiolan-4-yl)methyl]-2H-1,3-thiazole

3-[(2-heptadecyl-1,3-oxathiolan-4-yl)methyl]-2H-1,3-thiazole (PubChem CID 56979202) has the molecular formula C24H45NOS2 and a molecular weight of 427.76 g/mol. Its IUPAC name is 3-[(2-heptadecyl-1,3-oxathiolan-4-yl)methyl]-2H-1,3-thiazole.

Molecular Properties

Compound Name3-[(2-heptadecyl-1,3-oxathiolan-4-yl)methyl]-2H-1,3-thiazole
PubChem CID56979202
Molecular FormulaC24H45NOS2
Molecular Weight427.76 g/mol
Exact Mass427.29
IUPAC Name3-[(2-heptadecyl-1,3-oxathiolan-4-yl)methyl]-2H-1,3-thiazole
SMILESCCCCCCCCCCCCCCCCCC1OCC(CN2C=CSC2)S1
InChIInChI=1S/C24H45NOS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-26-21-23(28-24)20-25-18-19-27-22-25/h18-19,23-24H,2-17,20-22H2,1H3
InChIKeySFBCQHCGDISSCR-UHFFFAOYSA-N
XLogP8.18
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.76
LogP ≤ 58.18
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-[(2-heptadecyl-1,3-oxathiolan-4-yl)methyl]-2H-1,3-thiazole?
The IUPAC name of 3-[(2-heptadecyl-1,3-oxathiolan-4-yl)methyl]-2H-1,3-thiazole (CID 56979202) is 3-[(2-heptadecyl-1,3-oxathiolan-4-yl)methyl]-2H-1,3-thiazole.
What is the SMILES notation for 3-[(2-heptadecyl-1,3-oxathiolan-4-yl)methyl]-2H-1,3-thiazole?
The canonical SMILES for 3-[(2-heptadecyl-1,3-oxathiolan-4-yl)methyl]-2H-1,3-thiazole is CCCCCCCCCCCCCCCCCC1OCC(CN2C=CSC2)S1.
What is the InChIKey of 3-[(2-heptadecyl-1,3-oxathiolan-4-yl)methyl]-2H-1,3-thiazole?
The InChIKey is SFBCQHCGDISSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45NOS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-26-21-23(28-24)20-25-18-19-27-22-25/h18-19,23-24H,2-17,20-22H2,1H3.
What are the key properties of 3-[(2-heptadecyl-1,3-oxathiolan-4-yl)methyl]-2H-1,3-thiazole?
3-[(2-heptadecyl-1,3-oxathiolan-4-yl)methyl]-2H-1,3-thiazole has a molecular weight of 427.76 g/mol, XLogP of 8.18, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-heptadecyl-1,3-oxathiolan-4-yl)methyl]-2H-1,3-thiazole is sourced from PubChem (CID 56979202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).