5-methylsulfonyl-2-(3-prop-2-enylsulfonyl-2-pyridinyl)-1,3-benzoxazole

C16H14N2O5S2 — CID 163580805

IUPAC5-methylsulfonyl-2-(3-prop-2-enylsulfonyl-2-pyridinyl)-1,3-benzoxazole
SMILESC=CCS(=O)(=O)c1cccnc1-c1nc2cc(S(C)(=O)=O)ccc2o1
InChIInChI=1S/C16H14N2O5S2/c1-3-9-25(21,22)14-5-4-8-17-15(14)16-18-12-10-11(24(2,19)20)6-7-13(12)23-16/h3-8,10H,1,9H2,2H3
InChIKeyGHJJJPDQWLBUQQ-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.25
Rot. Bonds5

About 5-methylsulfonyl-2-(3-prop-2-enylsulfonyl-2-pyridinyl)-1,3-benzoxazole

5-methylsulfonyl-2-(3-prop-2-enylsulfonyl-2-pyridinyl)-1,3-benzoxazole (PubChem CID 163580805) has the molecular formula C16H14N2O5S2 and a molecular weight of 378.43 g/mol. Its IUPAC name is 5-methylsulfonyl-2-(3-prop-2-enylsulfonyl-2-pyridinyl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-methylsulfonyl-2-(3-prop-2-enylsulfonyl-2-pyridinyl)-1,3-benzoxazole
PubChem CID163580805
Molecular FormulaC16H14N2O5S2
Molecular Weight378.43 g/mol
Exact Mass378.03
IUPAC Name5-methylsulfonyl-2-(3-prop-2-enylsulfonyl-2-pyridinyl)-1,3-benzoxazole
SMILESC=CCS(=O)(=O)c1cccnc1-c1nc2cc(S(C)(=O)=O)ccc2o1
InChIInChI=1S/C16H14N2O5S2/c1-3-9-25(21,22)14-5-4-8-17-15(14)16-18-12-10-11(24(2,19)20)6-7-13(12)23-16/h3-8,10H,1,9H2,2H3
InChIKeyGHJJJPDQWLBUQQ-UHFFFAOYSA-N
XLogP2.25
TPSA107.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(5-ethylsulfonyl-2-pyrimidin-2-ylpyrimidin-4-yl)-5-methylsulfinyl-1,3-benzoxazole;2-(5-ethylsulfonyl-2-pyrimidin-2-ylpyrimidin-4-yl)-5-methylsulfonyl-1,3-benzoxazole
CID 158053010
6-chloro-2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 76955661
[4-(5-methylsulfonyl-1,3-benzoxazol-2-yl)phenyl]methanamine
CID 81422815
[6-(5-methylsulfonyl-1,3-benzoxazol-2-yl)-3-pyridinyl]methanamine
CID 81421458
5-(5-methylsulfonyl-1,3-benzoxazol-2-yl)-1H-pyrazol-3-amine
CID 81434358
2-(4-prop-2-enoxyphenyl)-5-[[2-(4-prop-2-enoxyphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole
CID 135296215
2-(3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine
CID 90327224
2-amino-1-(5-methylsulfonyl-1,3-benzoxazol-2-yl)ethanol
CID 81433445
4-chloro-3-(5-methylsulfonyl-1,3-benzoxazol-2-yl)aniline
CID 81421707
5-chloro-2-(4-methylsulfonylphenyl)-1,3-benzoxazole
CID 67331973
5-ethylsulfonyl-2-naphthalen-1-yl-1,3-benzoxazole
CID 53238599
N-[(5-methylsulfonyl-1,3-benzoxazol-2-yl)methyl]ethanamine
CID 81434082

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-2-(3-prop-2-enylsulfonyl-2-pyridinyl)-1,3-benzoxazole?
The IUPAC name of 5-methylsulfonyl-2-(3-prop-2-enylsulfonyl-2-pyridinyl)-1,3-benzoxazole (CID 163580805) is 5-methylsulfonyl-2-(3-prop-2-enylsulfonyl-2-pyridinyl)-1,3-benzoxazole.
What is the SMILES notation for 5-methylsulfonyl-2-(3-prop-2-enylsulfonyl-2-pyridinyl)-1,3-benzoxazole?
The canonical SMILES for 5-methylsulfonyl-2-(3-prop-2-enylsulfonyl-2-pyridinyl)-1,3-benzoxazole is C=CCS(=O)(=O)c1cccnc1-c1nc2cc(S(C)(=O)=O)ccc2o1.
What is the InChIKey of 5-methylsulfonyl-2-(3-prop-2-enylsulfonyl-2-pyridinyl)-1,3-benzoxazole?
The InChIKey is GHJJJPDQWLBUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5S2/c1-3-9-25(21,22)14-5-4-8-17-15(14)16-18-12-10-11(24(2,19)20)6-7-13(12)23-16/h3-8,10H,1,9H2,2H3.
What are the key properties of 5-methylsulfonyl-2-(3-prop-2-enylsulfonyl-2-pyridinyl)-1,3-benzoxazole?
5-methylsulfonyl-2-(3-prop-2-enylsulfonyl-2-pyridinyl)-1,3-benzoxazole has a molecular weight of 378.43 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-2-(3-prop-2-enylsulfonyl-2-pyridinyl)-1,3-benzoxazole is sourced from PubChem (CID 163580805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).