1-(2-methyl-1,3-thiazol-4-yl)tridecan-1-one

C17H29NOS — CID 105091859

IUPAC1-(2-methyl-1,3-thiazol-4-yl)tridecan-1-one
SMILESCCCCCCCCCCCCC(=O)c1csc(C)n1
InChIInChI=1S/C17H29NOS/c1-3-4-5-6-7-8-9-10-11-12-13-17(19)16-14-20-15(2)18-16/h14H,3-13H2,1-2H3
InChIKeyPAMXXVJSGYTSIU-UHFFFAOYSA-N
MW295.49 g/mol
LogP5.95
Rot. Bonds12

About 1-(2-methyl-1,3-thiazol-4-yl)tridecan-1-one

1-(2-methyl-1,3-thiazol-4-yl)tridecan-1-one (PubChem CID 105091859) has the molecular formula C17H29NOS and a molecular weight of 295.49 g/mol. Its IUPAC name is 1-(2-methyl-1,3-thiazol-4-yl)tridecan-1-one.

Molecular Properties

Compound Name1-(2-methyl-1,3-thiazol-4-yl)tridecan-1-one
PubChem CID105091859
Molecular FormulaC17H29NOS
Molecular Weight295.49 g/mol
Exact Mass295.20
IUPAC Name1-(2-methyl-1,3-thiazol-4-yl)tridecan-1-one
SMILESCCCCCCCCCCCCC(=O)c1csc(C)n1
InChIInChI=1S/C17H29NOS/c1-3-4-5-6-7-8-9-10-11-12-13-17(19)16-14-20-15(2)18-16/h14H,3-13H2,1-2H3
InChIKeyPAMXXVJSGYTSIU-UHFFFAOYSA-N
XLogP5.95
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.49
LogP ≤ 55.95
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 1-(2-methyl-1,3-thiazol-4-yl)tridecan-1-one?
The IUPAC name of 1-(2-methyl-1,3-thiazol-4-yl)tridecan-1-one (CID 105091859) is 1-(2-methyl-1,3-thiazol-4-yl)tridecan-1-one.
What is the SMILES notation for 1-(2-methyl-1,3-thiazol-4-yl)tridecan-1-one?
The canonical SMILES for 1-(2-methyl-1,3-thiazol-4-yl)tridecan-1-one is CCCCCCCCCCCCC(=O)c1csc(C)n1.
What is the InChIKey of 1-(2-methyl-1,3-thiazol-4-yl)tridecan-1-one?
The InChIKey is PAMXXVJSGYTSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NOS/c1-3-4-5-6-7-8-9-10-11-12-13-17(19)16-14-20-15(2)18-16/h14H,3-13H2,1-2H3.
What are the key properties of 1-(2-methyl-1,3-thiazol-4-yl)tridecan-1-one?
1-(2-methyl-1,3-thiazol-4-yl)tridecan-1-one has a molecular weight of 295.49 g/mol, XLogP of 5.95, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,3-thiazol-4-yl)tridecan-1-one is sourced from PubChem (CID 105091859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).