2-[(4-methoxyphenyl)methylsulfonyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enenitrile

C18H14N2O5S — CID 68990347

IUPAC2-[(4-methoxyphenyl)methylsulfonyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enenitrile
SMILESCOc1ccc(CS(=O)(=O)C(C#N)=Cc2ccc3[nH]c(=O)oc3c2)cc1
InChIInChI=1S/C18H14N2O5S/c1-24-14-5-2-12(3-6-14)11-26(22,23)15(10-19)8-13-4-7-16-17(9-13)25-18(21)20-16/h2-9H,11H2,1H3,(H,20,21)
InChIKeyBBBTZFUEJDVNPV-UHFFFAOYSA-N
MW370.39 g/mol
LogP2.61
Rot. Bonds5

About 2-[(4-methoxyphenyl)methylsulfonyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enenitrile

2-[(4-methoxyphenyl)methylsulfonyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enenitrile (PubChem CID 68990347) has the molecular formula C18H14N2O5S and a molecular weight of 370.39 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylsulfonyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enenitrile.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylsulfonyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enenitrile
PubChem CID68990347
Molecular FormulaC18H14N2O5S
Molecular Weight370.39 g/mol
Exact Mass370.06
IUPAC Name2-[(4-methoxyphenyl)methylsulfonyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enenitrile
SMILESCOc1ccc(CS(=O)(=O)C(C#N)=Cc2ccc3[nH]c(=O)oc3c2)cc1
InChIInChI=1S/C18H14N2O5S/c1-24-14-5-2-12(3-6-14)11-26(22,23)15(10-19)8-13-4-7-16-17(9-13)25-18(21)20-16/h2-9H,11H2,1H3,(H,20,21)
InChIKeyBBBTZFUEJDVNPV-UHFFFAOYSA-N
XLogP2.61
TPSA113.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-[(4-methoxyphenyl)methylsulfonyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enenitrile
CID 68943130
(Z)-2-[(4-methoxyphenyl)methylsulfonyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enenitrile
CID 68946998
(E)-2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enenitrile
CID 68946140
3-(3-amino-4-fluorophenyl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile
CID 68940938
(E)-3-(furan-3-yl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile
CID 68943906
2-[(4-methoxyphenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 68943321
(Z)-3-(4-fluoro-3-nitrophenyl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile
CID 68943900
(E)-2-benzylsulfonyl-3-(3,5-dimethoxyphenyl)prop-2-enenitrile
CID 25052505
2-[(4-fluorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 68948643
2-[(4-chlorophenyl)methylsulfonyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 68945199
[4-[(E)-2-cyano-2-[(4-fluorophenyl)methylsulfonyl]ethenyl]phenyl] acetate
CID 25052474
(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 68949487

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylsulfonyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enenitrile?
The IUPAC name of 2-[(4-methoxyphenyl)methylsulfonyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enenitrile (CID 68990347) is 2-[(4-methoxyphenyl)methylsulfonyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enenitrile.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylsulfonyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enenitrile?
The canonical SMILES for 2-[(4-methoxyphenyl)methylsulfonyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enenitrile is COc1ccc(CS(=O)(=O)C(C#N)=Cc2ccc3[nH]c(=O)oc3c2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylsulfonyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enenitrile?
The InChIKey is BBBTZFUEJDVNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5S/c1-24-14-5-2-12(3-6-14)11-26(22,23)15(10-19)8-13-4-7-16-17(9-13)25-18(21)20-16/h2-9H,11H2,1H3,(H,20,21).
What are the key properties of 2-[(4-methoxyphenyl)methylsulfonyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enenitrile?
2-[(4-methoxyphenyl)methylsulfonyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enenitrile has a molecular weight of 370.39 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylsulfonyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enenitrile is sourced from PubChem (CID 68990347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).