2-[but-2-ynoxy(phenyl)methyl]-4-methyl-1,3-thiazole

C15H15NOS — CID 11054323

IUPAC2-[but-2-ynoxy(phenyl)methyl]-4-methyl-1,3-thiazole
SMILESCC#CCOC(c1ccccc1)c1nc(C)cs1
InChIInChI=1S/C15H15NOS/c1-3-4-10-17-14(13-8-6-5-7-9-13)15-16-12(2)11-18-15/h5-9,11,14H,10H2,1-2H3
InChIKeyYTCAFBDZTRFSRA-UHFFFAOYSA-N
MW257.36 g/mol
LogP3.58
Rot. Bonds4

About 2-[but-2-ynoxy(phenyl)methyl]-4-methyl-1,3-thiazole

2-[but-2-ynoxy(phenyl)methyl]-4-methyl-1,3-thiazole (PubChem CID 11054323) has the molecular formula C15H15NOS and a molecular weight of 257.36 g/mol. Its IUPAC name is 2-[but-2-ynoxy(phenyl)methyl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[but-2-ynoxy(phenyl)methyl]-4-methyl-1,3-thiazole
PubChem CID11054323
Molecular FormulaC15H15NOS
Molecular Weight257.36 g/mol
Exact Mass257.09
IUPAC Name2-[but-2-ynoxy(phenyl)methyl]-4-methyl-1,3-thiazole
SMILESCC#CCOC(c1ccccc1)c1nc(C)cs1
InChIInChI=1S/C15H15NOS/c1-3-4-10-17-14(13-8-6-5-7-9-13)15-16-12(2)11-18-15/h5-9,11,14H,10H2,1-2H3
InChIKeyYTCAFBDZTRFSRA-UHFFFAOYSA-N
XLogP3.58
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[but-2-ynoxy(phenyl)methyl]-4-methyl-1,3-thiazole?
The IUPAC name of 2-[but-2-ynoxy(phenyl)methyl]-4-methyl-1,3-thiazole (CID 11054323) is 2-[but-2-ynoxy(phenyl)methyl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 2-[but-2-ynoxy(phenyl)methyl]-4-methyl-1,3-thiazole?
The canonical SMILES for 2-[but-2-ynoxy(phenyl)methyl]-4-methyl-1,3-thiazole is CC#CCOC(c1ccccc1)c1nc(C)cs1.
What is the InChIKey of 2-[but-2-ynoxy(phenyl)methyl]-4-methyl-1,3-thiazole?
The InChIKey is YTCAFBDZTRFSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NOS/c1-3-4-10-17-14(13-8-6-5-7-9-13)15-16-12(2)11-18-15/h5-9,11,14H,10H2,1-2H3.
What are the key properties of 2-[but-2-ynoxy(phenyl)methyl]-4-methyl-1,3-thiazole?
2-[but-2-ynoxy(phenyl)methyl]-4-methyl-1,3-thiazole has a molecular weight of 257.36 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[but-2-ynoxy(phenyl)methyl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 11054323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).