3-[1-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonyl]ethyl]-5-methoxy-1,2-benzoxazole

C15H18N2O5S — CID 138518751

IUPAC3-[1-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonyl]ethyl]-5-methoxy-1,2-benzoxazole
SMILESCOc1ccc2onc(C(C)S(=O)(=O)C3=NOC(C)(C)C3)c2c1
InChIInChI=1S/C15H18N2O5S/c1-9(23(18,19)13-8-15(2,3)22-16-13)14-11-7-10(20-4)5-6-12(11)21-17-14/h5-7,9H,8H2,1-4H3
InChIKeyGCYAQPOBIOJQHG-UHFFFAOYSA-N
MW338.39 g/mol
LogP2.82
Rot. Bonds3

About 3-[1-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonyl]ethyl]-5-methoxy-1,2-benzoxazole

3-[1-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonyl]ethyl]-5-methoxy-1,2-benzoxazole (PubChem CID 138518751) has the molecular formula C15H18N2O5S and a molecular weight of 338.39 g/mol. Its IUPAC name is 3-[1-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonyl]ethyl]-5-methoxy-1,2-benzoxazole.

Molecular Properties

Compound Name3-[1-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonyl]ethyl]-5-methoxy-1,2-benzoxazole
PubChem CID138518751
Molecular FormulaC15H18N2O5S
Molecular Weight338.39 g/mol
Exact Mass338.09
IUPAC Name3-[1-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonyl]ethyl]-5-methoxy-1,2-benzoxazole
SMILESCOc1ccc2onc(C(C)S(=O)(=O)C3=NOC(C)(C)C3)c2c1
InChIInChI=1S/C15H18N2O5S/c1-9(23(18,19)13-8-15(2,3)22-16-13)14-11-7-10(20-4)5-6-12(11)21-17-14/h5-7,9H,8H2,1-4H3
InChIKeyGCYAQPOBIOJQHG-UHFFFAOYSA-N
XLogP2.82
TPSA90.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonyl]ethyl]-5-methoxy-1,2-benzoxazole?
The IUPAC name of 3-[1-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonyl]ethyl]-5-methoxy-1,2-benzoxazole (CID 138518751) is 3-[1-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonyl]ethyl]-5-methoxy-1,2-benzoxazole.
What is the SMILES notation for 3-[1-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonyl]ethyl]-5-methoxy-1,2-benzoxazole?
The canonical SMILES for 3-[1-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonyl]ethyl]-5-methoxy-1,2-benzoxazole is COc1ccc2onc(C(C)S(=O)(=O)C3=NOC(C)(C)C3)c2c1.
What is the InChIKey of 3-[1-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonyl]ethyl]-5-methoxy-1,2-benzoxazole?
The InChIKey is GCYAQPOBIOJQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5S/c1-9(23(18,19)13-8-15(2,3)22-16-13)14-11-7-10(20-4)5-6-12(11)21-17-14/h5-7,9H,8H2,1-4H3.
What are the key properties of 3-[1-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonyl]ethyl]-5-methoxy-1,2-benzoxazole?
3-[1-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonyl]ethyl]-5-methoxy-1,2-benzoxazole has a molecular weight of 338.39 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonyl]ethyl]-5-methoxy-1,2-benzoxazole is sourced from PubChem (CID 138518751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).