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

C18H31NOS — CID 71014642

IUPAC2-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)undecan-1-one
SMILESCCCCCCCCCC(C)C(=O)c1csc(C(C)C)n1
InChIInChI=1S/C18H31NOS/c1-5-6-7-8-9-10-11-12-15(4)17(20)16-13-21-18(19-16)14(2)3/h13-15H,5-12H2,1-4H3
InChIKeyBHYTUWBZKKILMM-UHFFFAOYSA-N
MW309.52 g/mol
LogP6.23
Rot. Bonds11

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

2-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)undecan-1-one (PubChem CID 71014642) has the molecular formula C18H31NOS and a molecular weight of 309.52 g/mol. Its IUPAC name is 2-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)undecan-1-one.

Molecular Properties

Compound Name2-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)undecan-1-one
PubChem CID71014642
Molecular FormulaC18H31NOS
Molecular Weight309.52 g/mol
Exact Mass309.21
IUPAC Name2-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)undecan-1-one
SMILESCCCCCCCCCC(C)C(=O)c1csc(C(C)C)n1
InChIInChI=1S/C18H31NOS/c1-5-6-7-8-9-10-11-12-15(4)17(20)16-13-21-18(19-16)14(2)3/h13-15H,5-12H2,1-4H3
InChIKeyBHYTUWBZKKILMM-UHFFFAOYSA-N
XLogP6.23
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.52
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)undecan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)undecan-1-one?
The IUPAC name of 2-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)undecan-1-one (CID 71014642) is 2-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)undecan-1-one.
What is the SMILES notation for 2-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)undecan-1-one?
The canonical SMILES for 2-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)undecan-1-one is CCCCCCCCCC(C)C(=O)c1csc(C(C)C)n1.
What is the InChIKey of 2-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)undecan-1-one?
The InChIKey is BHYTUWBZKKILMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NOS/c1-5-6-7-8-9-10-11-12-15(4)17(20)16-13-21-18(19-16)14(2)3/h13-15H,5-12H2,1-4H3.
What are the key properties of 2-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)undecan-1-one?
2-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)undecan-1-one has a molecular weight of 309.52 g/mol, XLogP of 6.23, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)undecan-1-one is sourced from PubChem (CID 71014642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).