5-fluoro-3-[(5-methylthiophen-2-yl)methyl]-1,2-benzoxazole

C13H10FNOS — CID 23543534

IUPAC5-fluoro-3-[(5-methylthiophen-2-yl)methyl]-1,2-benzoxazole
SMILESCc1ccc(Cc2noc3ccc(F)cc23)s1
InChIInChI=1S/C13H10FNOS/c1-8-2-4-10(17-8)7-12-11-6-9(14)3-5-13(11)16-15-12/h2-6H,7H2,1H3
InChIKeyBLHIXEOHURQZFP-UHFFFAOYSA-N
MW247.29 g/mol
LogP3.93
Rot. Bonds2

About 5-fluoro-3-[(5-methylthiophen-2-yl)methyl]-1,2-benzoxazole

5-fluoro-3-[(5-methylthiophen-2-yl)methyl]-1,2-benzoxazole (PubChem CID 23543534) has the molecular formula C13H10FNOS and a molecular weight of 247.29 g/mol. Its IUPAC name is 5-fluoro-3-[(5-methylthiophen-2-yl)methyl]-1,2-benzoxazole.

Molecular Properties

Compound Name5-fluoro-3-[(5-methylthiophen-2-yl)methyl]-1,2-benzoxazole
PubChem CID23543534
Molecular FormulaC13H10FNOS
Molecular Weight247.29 g/mol
Exact Mass247.05
IUPAC Name5-fluoro-3-[(5-methylthiophen-2-yl)methyl]-1,2-benzoxazole
SMILESCc1ccc(Cc2noc3ccc(F)cc23)s1
InChIInChI=1S/C13H10FNOS/c1-8-2-4-10(17-8)7-12-11-6-9(14)3-5-13(11)16-15-12/h2-6H,7H2,1H3
InChIKeyBLHIXEOHURQZFP-UHFFFAOYSA-N
XLogP3.93
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[(5-methylthiophen-2-yl)methyl]-1,2-benzoxazole?
The IUPAC name of 5-fluoro-3-[(5-methylthiophen-2-yl)methyl]-1,2-benzoxazole (CID 23543534) is 5-fluoro-3-[(5-methylthiophen-2-yl)methyl]-1,2-benzoxazole.
What is the SMILES notation for 5-fluoro-3-[(5-methylthiophen-2-yl)methyl]-1,2-benzoxazole?
The canonical SMILES for 5-fluoro-3-[(5-methylthiophen-2-yl)methyl]-1,2-benzoxazole is Cc1ccc(Cc2noc3ccc(F)cc23)s1.
What is the InChIKey of 5-fluoro-3-[(5-methylthiophen-2-yl)methyl]-1,2-benzoxazole?
The InChIKey is BLHIXEOHURQZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNOS/c1-8-2-4-10(17-8)7-12-11-6-9(14)3-5-13(11)16-15-12/h2-6H,7H2,1H3.
What are the key properties of 5-fluoro-3-[(5-methylthiophen-2-yl)methyl]-1,2-benzoxazole?
5-fluoro-3-[(5-methylthiophen-2-yl)methyl]-1,2-benzoxazole has a molecular weight of 247.29 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[(5-methylthiophen-2-yl)methyl]-1,2-benzoxazole is sourced from PubChem (CID 23543534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).