(E)-2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enenitrile

C19H16N2O6S — CID 68946140

IUPAC(E)-2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enenitrile
SMILESCOc1ccc(CS(=O)(=O)/C(C#N)=C/c2ccc3oc(=O)[nH]c3c2)cc1OC
InChIInChI=1S/C19H16N2O6S/c1-25-17-6-4-13(9-18(17)26-2)11-28(23,24)14(10-20)7-12-3-5-16-15(8-12)21-19(22)27-16/h3-9H,11H2,1-2H3,(H,21,22)/b14-7+
InChIKeyTZODFXADLXTJRN-VGOFMYFVSA-N
MW400.41 g/mol
LogP2.62
Rot. Bonds6

About (E)-2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enenitrile

(E)-2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enenitrile (PubChem CID 68946140) has the molecular formula C19H16N2O6S and a molecular weight of 400.41 g/mol. Its IUPAC name is (E)-2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enenitrile
PubChem CID68946140
Molecular FormulaC19H16N2O6S
Molecular Weight400.41 g/mol
Exact Mass400.07
IUPAC Name(E)-2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enenitrile
SMILESCOc1ccc(CS(=O)(=O)/C(C#N)=C/c2ccc3oc(=O)[nH]c3c2)cc1OC
InChIInChI=1S/C19H16N2O6S/c1-25-17-6-4-13(9-18(17)26-2)11-28(23,24)14(10-20)7-12-3-5-16-15(8-12)21-19(22)27-16/h3-9H,11H2,1-2H3,(H,21,22)/b14-7+
InChIKeyTZODFXADLXTJRN-VGOFMYFVSA-N
XLogP2.62
TPSA122.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-5-yl)prop-2-enenitrile
CID 68946998
(Z)-2-[(4-methoxyphenyl)methylsulfonyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enenitrile
CID 68943130
2-[(4-methoxyphenyl)methylsulfonyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enenitrile
CID 68990347
2-[(4-chlorophenyl)methylsulfonyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 68945199
(E)-2-[(4-methoxyphenyl)methylsulfanyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enamide
CID 68946902
(E)-3-(4-hydroxy-3-methoxyphenyl)-2-(2-oxo-3H-1,3-benzoxazole-5-carbonyl)prop-2-enenitrile
CID 10215302
(E)-2-benzylsulfonyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 25052597
2-[(4-methoxyphenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 68943321
2-[(4-fluorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 68948643
3-(3-amino-4-fluorophenyl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile
CID 68940938
(E)-2-benzylsulfonyl-3-(3,5-dimethoxyphenyl)prop-2-enenitrile
CID 25052505
(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 68949487

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enenitrile (CID 68946140) is (E)-2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enenitrile is COc1ccc(CS(=O)(=O)/C(C#N)=C/c2ccc3oc(=O)[nH]c3c2)cc1OC.
What is the InChIKey of (E)-2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enenitrile?
The InChIKey is TZODFXADLXTJRN-VGOFMYFVSA-N. The full InChI is InChI=1S/C19H16N2O6S/c1-25-17-6-4-13(9-18(17)26-2)11-28(23,24)14(10-20)7-12-3-5-16-15(8-12)21-19(22)27-16/h3-9H,11H2,1-2H3,(H,21,22)/b14-7+.
What are the key properties of (E)-2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enenitrile?
(E)-2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enenitrile has a molecular weight of 400.41 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 68946140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).