3-(4-methylphenyl)-5-(1,3-oxathiolan-2-yl)-2,1-benzoxazole

C17H15NO2S — CID 18874773

IUPAC3-(4-methylphenyl)-5-(1,3-oxathiolan-2-yl)-2,1-benzoxazole
SMILESCc1ccc(-c2onc3ccc(C4OCCS4)cc23)cc1
InChIInChI=1S/C17H15NO2S/c1-11-2-4-12(5-3-11)16-14-10-13(17-19-8-9-21-17)6-7-15(14)18-20-16/h2-7,10,17H,8-9H2,1H3
InChIKeyCDBOUSYANPRQQC-UHFFFAOYSA-N
MW297.38 g/mol
LogP4.57
Rot. Bonds2

About 3-(4-methylphenyl)-5-(1,3-oxathiolan-2-yl)-2,1-benzoxazole

3-(4-methylphenyl)-5-(1,3-oxathiolan-2-yl)-2,1-benzoxazole (PubChem CID 18874773) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-(1,3-oxathiolan-2-yl)-2,1-benzoxazole.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-(1,3-oxathiolan-2-yl)-2,1-benzoxazole
PubChem CID18874773
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Name3-(4-methylphenyl)-5-(1,3-oxathiolan-2-yl)-2,1-benzoxazole
SMILESCc1ccc(-c2onc3ccc(C4OCCS4)cc23)cc1
InChIInChI=1S/C17H15NO2S/c1-11-2-4-12(5-3-11)16-14-10-13(17-19-8-9-21-17)6-7-15(14)18-20-16/h2-7,10,17H,8-9H2,1H3
InChIKeyCDBOUSYANPRQQC-UHFFFAOYSA-N
XLogP4.57
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 ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methylphenyl)-2,1-benzoxazole-5-carboxylic acid
CID 17015159
[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-pyrrolidin-1-ylmethanone
CID 22575651
(5R,10bS)-2-(4-methylphenyl)-5-(3-phenyl-2,1-benzoxazol-5-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40837305
3,5-diphenyl-2,1-benzoxazole
CID 15446367
2-[3-(3,5-dimethylphenyl)-2,1-benzoxazol-5-yl]-3-methylcyclopropane-1-carboxylic acid
CID 169143827
3-(4-methylphenyl)-2-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 18874797
(5R,10bR)-2-(4-chlorophenyl)-5-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42100411
3-(4-methylphenyl)-N-[2-(4-methylphenyl)ethyl]-2,1-benzoxazole-5-carboxamide
CID 22575642
5-[3,6-bis(4-methylphenyl)pyridazin-4-yl]-3-(4-chlorophenyl)-2,1-benzoxazole
CID 18874666
5-(2-methyl-1,3-oxathiolan-2-yl)-3-phenyl-2,1-benzoxazole
CID 18874757
[2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 122345751
3-(4-chlorophenyl)-5-[1-(4-methylphenyl)azet-1-ium-2-yl]-2,1-benzoxazole
CID 123183108

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-(1,3-oxathiolan-2-yl)-2,1-benzoxazole?
The IUPAC name of 3-(4-methylphenyl)-5-(1,3-oxathiolan-2-yl)-2,1-benzoxazole (CID 18874773) is 3-(4-methylphenyl)-5-(1,3-oxathiolan-2-yl)-2,1-benzoxazole.
What is the SMILES notation for 3-(4-methylphenyl)-5-(1,3-oxathiolan-2-yl)-2,1-benzoxazole?
The canonical SMILES for 3-(4-methylphenyl)-5-(1,3-oxathiolan-2-yl)-2,1-benzoxazole is Cc1ccc(-c2onc3ccc(C4OCCS4)cc23)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-(1,3-oxathiolan-2-yl)-2,1-benzoxazole?
The InChIKey is CDBOUSYANPRQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c1-11-2-4-12(5-3-11)16-14-10-13(17-19-8-9-21-17)6-7-15(14)18-20-16/h2-7,10,17H,8-9H2,1H3.
What are the key properties of 3-(4-methylphenyl)-5-(1,3-oxathiolan-2-yl)-2,1-benzoxazole?
3-(4-methylphenyl)-5-(1,3-oxathiolan-2-yl)-2,1-benzoxazole has a molecular weight of 297.38 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-(1,3-oxathiolan-2-yl)-2,1-benzoxazole is sourced from PubChem (CID 18874773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).