2-(13-aminotridecyl)-1,2-thiazol-3-one

C16H30N2OS — CID 57064737

IUPAC2-(13-aminotridecyl)-1,2-thiazol-3-one
SMILESNCCCCCCCCCCCCCn1sccc1=O
InChIInChI=1S/C16H30N2OS/c17-13-10-8-6-4-2-1-3-5-7-9-11-14-18-16(19)12-15-20-18/h12,15H,1-11,13-14,17H2
InChIKeyPILKNDBHBTZTJX-UHFFFAOYSA-N
MW298.50 g/mol
LogP4.16
Rot. Bonds13

About 2-(13-aminotridecyl)-1,2-thiazol-3-one

2-(13-aminotridecyl)-1,2-thiazol-3-one (PubChem CID 57064737) has the molecular formula C16H30N2OS and a molecular weight of 298.50 g/mol. Its IUPAC name is 2-(13-aminotridecyl)-1,2-thiazol-3-one.

Molecular Properties

Compound Name2-(13-aminotridecyl)-1,2-thiazol-3-one
PubChem CID57064737
Molecular FormulaC16H30N2OS
Molecular Weight298.50 g/mol
Exact Mass298.21
IUPAC Name2-(13-aminotridecyl)-1,2-thiazol-3-one
SMILESNCCCCCCCCCCCCCn1sccc1=O
InChIInChI=1S/C16H30N2OS/c17-13-10-8-6-4-2-1-3-5-7-9-11-14-18-16(19)12-15-20-18/h12,15H,1-11,13-14,17H2
InChIKeyPILKNDBHBTZTJX-UHFFFAOYSA-N
XLogP4.16
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.50
LogP ≤ 54.16
H-Bond Donors ≤ 51
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 2-(13-aminotridecyl)-1,2-thiazol-3-one?
The IUPAC name of 2-(13-aminotridecyl)-1,2-thiazol-3-one (CID 57064737) is 2-(13-aminotridecyl)-1,2-thiazol-3-one.
What is the SMILES notation for 2-(13-aminotridecyl)-1,2-thiazol-3-one?
The canonical SMILES for 2-(13-aminotridecyl)-1,2-thiazol-3-one is NCCCCCCCCCCCCCn1sccc1=O.
What is the InChIKey of 2-(13-aminotridecyl)-1,2-thiazol-3-one?
The InChIKey is PILKNDBHBTZTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2OS/c17-13-10-8-6-4-2-1-3-5-7-9-11-14-18-16(19)12-15-20-18/h12,15H,1-11,13-14,17H2.
What are the key properties of 2-(13-aminotridecyl)-1,2-thiazol-3-one?
2-(13-aminotridecyl)-1,2-thiazol-3-one has a molecular weight of 298.50 g/mol, XLogP of 4.16, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(13-aminotridecyl)-1,2-thiazol-3-one is sourced from PubChem (CID 57064737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).