5-(2-methyl-1,3-oxathiolan-2-yl)-3-phenyl-2,1-benzoxazole

C17H15NO2S — CID 18874757

IUPAC5-(2-methyl-1,3-oxathiolan-2-yl)-3-phenyl-2,1-benzoxazole
SMILESCC1(c2ccc3noc(-c4ccccc4)c3c2)OCCS1
InChIInChI=1S/C17H15NO2S/c1-17(19-9-10-21-17)13-7-8-15-14(11-13)16(20-18-15)12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3
InChIKeyHBOFVMRHGGEQLU-UHFFFAOYSA-N
MW297.38 g/mol
LogP4.43
Rot. Bonds2

About 5-(2-methyl-1,3-oxathiolan-2-yl)-3-phenyl-2,1-benzoxazole

5-(2-methyl-1,3-oxathiolan-2-yl)-3-phenyl-2,1-benzoxazole (PubChem CID 18874757) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 5-(2-methyl-1,3-oxathiolan-2-yl)-3-phenyl-2,1-benzoxazole.

Molecular Properties

Compound Name5-(2-methyl-1,3-oxathiolan-2-yl)-3-phenyl-2,1-benzoxazole
PubChem CID18874757
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Name5-(2-methyl-1,3-oxathiolan-2-yl)-3-phenyl-2,1-benzoxazole
SMILESCC1(c2ccc3noc(-c4ccccc4)c3c2)OCCS1
InChIInChI=1S/C17H15NO2S/c1-17(19-9-10-21-17)13-7-8-15-14(11-13)16(20-18-15)12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3
InChIKeyHBOFVMRHGGEQLU-UHFFFAOYSA-N
XLogP4.43
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methyl-1,3-oxathiolan-2-yl)-3-phenyl-2,1-benzoxazole?
The IUPAC name of 5-(2-methyl-1,3-oxathiolan-2-yl)-3-phenyl-2,1-benzoxazole (CID 18874757) is 5-(2-methyl-1,3-oxathiolan-2-yl)-3-phenyl-2,1-benzoxazole.
What is the SMILES notation for 5-(2-methyl-1,3-oxathiolan-2-yl)-3-phenyl-2,1-benzoxazole?
The canonical SMILES for 5-(2-methyl-1,3-oxathiolan-2-yl)-3-phenyl-2,1-benzoxazole is CC1(c2ccc3noc(-c4ccccc4)c3c2)OCCS1.
What is the InChIKey of 5-(2-methyl-1,3-oxathiolan-2-yl)-3-phenyl-2,1-benzoxazole?
The InChIKey is HBOFVMRHGGEQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c1-17(19-9-10-21-17)13-7-8-15-14(11-13)16(20-18-15)12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3.
What are the key properties of 5-(2-methyl-1,3-oxathiolan-2-yl)-3-phenyl-2,1-benzoxazole?
5-(2-methyl-1,3-oxathiolan-2-yl)-3-phenyl-2,1-benzoxazole has a molecular weight of 297.38 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyl-1,3-oxathiolan-2-yl)-3-phenyl-2,1-benzoxazole is sourced from PubChem (CID 18874757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).