2-[(E)-2-(3,4-difluorophenyl)ethenyl]-5-ethylsulfonyl-1,3-benzoxazole

C17H13F2NO3S — CID 9447030

IUPAC2-[(E)-2-(3,4-difluorophenyl)ethenyl]-5-ethylsulfonyl-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc2oc(/C=C/c3ccc(F)c(F)c3)nc2c1
InChIInChI=1S/C17H13F2NO3S/c1-2-24(21,22)12-5-7-16-15(10-12)20-17(23-16)8-4-11-3-6-13(18)14(19)9-11/h3-10H,2H2,1H3/b8-4+
InChIKeyFWMTWWZRFZBFAQ-XBXARRHUSA-N
MW349.36 g/mol
LogP4.07
Rot. Bonds4

About 2-[(E)-2-(3,4-difluorophenyl)ethenyl]-5-ethylsulfonyl-1,3-benzoxazole

2-[(E)-2-(3,4-difluorophenyl)ethenyl]-5-ethylsulfonyl-1,3-benzoxazole (PubChem CID 9447030) has the molecular formula C17H13F2NO3S and a molecular weight of 349.36 g/mol. Its IUPAC name is 2-[(E)-2-(3,4-difluorophenyl)ethenyl]-5-ethylsulfonyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(E)-2-(3,4-difluorophenyl)ethenyl]-5-ethylsulfonyl-1,3-benzoxazole
PubChem CID9447030
Molecular FormulaC17H13F2NO3S
Molecular Weight349.36 g/mol
Exact Mass349.06
IUPAC Name2-[(E)-2-(3,4-difluorophenyl)ethenyl]-5-ethylsulfonyl-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc2oc(/C=C/c3ccc(F)c(F)c3)nc2c1
InChIInChI=1S/C17H13F2NO3S/c1-2-24(21,22)12-5-7-16-15(10-12)20-17(23-16)8-4-11-3-6-13(18)14(19)9-11/h3-10H,2H2,1H3/b8-4+
InChIKeyFWMTWWZRFZBFAQ-XBXARRHUSA-N
XLogP4.07
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(E)-2-(4-bromophenyl)ethenyl]-5-ethylsulfonyl-1,3-benzoxazole
CID 9446993
4-[(E)-2-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)ethenyl]-2-nitrophenol
CID 135556563
2-chloro-5-ethylsulfonyl-1,3-benzoxazole
CID 58906316
5-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]-1,3-benzoxazole
CID 6214674
5-methyl-2-[(E)-2-[4-[(E)-2-(5-methyl-1,3-benzoxazol-2-yl)ethenyl]phenyl]ethenyl]-1,3-benzoxazole
CID 14876248
5-ethylsulfonyl-2-[(Z)-1-fluoro-2-phenylethenyl]-1,3-benzoxazole
CID 46912243
5-ethylsulfonyl-2-(1-fluoro-2-phenylethenyl)-1,3-benzoxazole
CID 75251707
5-ethylsulfonyl-2-(6-fluoronaphthalen-2-yl)-1,3-benzoxazole
CID 67331340
5-ethylsulfonyl-2-naphthalen-1-yl-1,3-benzoxazole
CID 53238599
5-chloro-2-[(E)-2-(3-ethoxyphenyl)ethenyl]-1,3-benzoxazole
CID 52643423
5-ethylsulfonyl-2-hexyl-1,3-benzoxazole
CID 68741368
[2-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-benzoxazol-5-yl]methanol
CID 82357890

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3,4-difluorophenyl)ethenyl]-5-ethylsulfonyl-1,3-benzoxazole?
The IUPAC name of 2-[(E)-2-(3,4-difluorophenyl)ethenyl]-5-ethylsulfonyl-1,3-benzoxazole (CID 9447030) is 2-[(E)-2-(3,4-difluorophenyl)ethenyl]-5-ethylsulfonyl-1,3-benzoxazole.
What is the SMILES notation for 2-[(E)-2-(3,4-difluorophenyl)ethenyl]-5-ethylsulfonyl-1,3-benzoxazole?
The canonical SMILES for 2-[(E)-2-(3,4-difluorophenyl)ethenyl]-5-ethylsulfonyl-1,3-benzoxazole is CCS(=O)(=O)c1ccc2oc(/C=C/c3ccc(F)c(F)c3)nc2c1.
What is the InChIKey of 2-[(E)-2-(3,4-difluorophenyl)ethenyl]-5-ethylsulfonyl-1,3-benzoxazole?
The InChIKey is FWMTWWZRFZBFAQ-XBXARRHUSA-N. The full InChI is InChI=1S/C17H13F2NO3S/c1-2-24(21,22)12-5-7-16-15(10-12)20-17(23-16)8-4-11-3-6-13(18)14(19)9-11/h3-10H,2H2,1H3/b8-4+.
What are the key properties of 2-[(E)-2-(3,4-difluorophenyl)ethenyl]-5-ethylsulfonyl-1,3-benzoxazole?
2-[(E)-2-(3,4-difluorophenyl)ethenyl]-5-ethylsulfonyl-1,3-benzoxazole has a molecular weight of 349.36 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3,4-difluorophenyl)ethenyl]-5-ethylsulfonyl-1,3-benzoxazole is sourced from PubChem (CID 9447030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).