2-[3-isocyano-4-(2-methylpropoxy)phenyl]-5-methyl-1,3-thiazole

C15H16N2OS — CID 147848797

IUPAC2-[3-isocyano-4-(2-methylpropoxy)phenyl]-5-methyl-1,3-thiazole
SMILES[C-]#[N+]c1cc(-c2ncc(C)s2)ccc1OCC(C)C
InChIInChI=1S/C15H16N2OS/c1-10(2)9-18-14-6-5-12(7-13(14)16-4)15-17-8-11(3)19-15/h5-8,10H,9H2,1-3H3
InChIKeyKMYAQZFZJDJYDY-UHFFFAOYSA-N
MW272.37 g/mol
LogP4.70
Rot. Bonds4

About 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-5-methyl-1,3-thiazole

2-[3-isocyano-4-(2-methylpropoxy)phenyl]-5-methyl-1,3-thiazole (PubChem CID 147848797) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-5-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[3-isocyano-4-(2-methylpropoxy)phenyl]-5-methyl-1,3-thiazole
PubChem CID147848797
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name2-[3-isocyano-4-(2-methylpropoxy)phenyl]-5-methyl-1,3-thiazole
SMILES[C-]#[N+]c1cc(-c2ncc(C)s2)ccc1OCC(C)C
InChIInChI=1S/C15H16N2OS/c1-10(2)9-18-14-6-5-12(7-13(14)16-4)15-17-8-11(3)19-15/h5-8,10H,9H2,1-3H3
InChIKeyKMYAQZFZJDJYDY-UHFFFAOYSA-N
XLogP4.70
TPSA26.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-5-methyl-1,3-thiazole?
The IUPAC name of 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-5-methyl-1,3-thiazole (CID 147848797) is 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-5-methyl-1,3-thiazole.
What is the SMILES notation for 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-5-methyl-1,3-thiazole?
The canonical SMILES for 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-5-methyl-1,3-thiazole is [C-]#[N+]c1cc(-c2ncc(C)s2)ccc1OCC(C)C.
What is the InChIKey of 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-5-methyl-1,3-thiazole?
The InChIKey is KMYAQZFZJDJYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-10(2)9-18-14-6-5-12(7-13(14)16-4)15-17-8-11(3)19-15/h5-8,10H,9H2,1-3H3.
What are the key properties of 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-5-methyl-1,3-thiazole?
2-[3-isocyano-4-(2-methylpropoxy)phenyl]-5-methyl-1,3-thiazole has a molecular weight of 272.37 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-5-methyl-1,3-thiazole is sourced from PubChem (CID 147848797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).