ethyl (E,2Z)-2-methylsulfonylimino-4-(2-prop-2-enoxyphenyl)but-3-enoate

C16H19NO5S — CID 10337147

IUPACethyl (E,2Z)-2-methylsulfonylimino-4-(2-prop-2-enoxyphenyl)but-3-enoate
SMILESC=CCOc1ccccc1/C=C/C(=N/S(C)(=O)=O)C(=O)OCC
InChIInChI=1S/C16H19NO5S/c1-4-12-22-15-9-7-6-8-13(15)10-11-14(16(18)21-5-2)17-23(3,19)20/h4,6-11H,1,5,12H2,2-3H3/b11-10+,17-14-
InChIKeyKQYAVNMSYGLQAY-UDUOVWRXSA-N
MW337.40 g/mol
LogP2.23
Rot. Bonds8

About ethyl (E,2Z)-2-methylsulfonylimino-4-(2-prop-2-enoxyphenyl)but-3-enoate

ethyl (E,2Z)-2-methylsulfonylimino-4-(2-prop-2-enoxyphenyl)but-3-enoate (PubChem CID 10337147) has the molecular formula C16H19NO5S and a molecular weight of 337.40 g/mol. Its IUPAC name is ethyl (E,2Z)-2-methylsulfonylimino-4-(2-prop-2-enoxyphenyl)but-3-enoate.

Molecular Properties

Compound Nameethyl (E,2Z)-2-methylsulfonylimino-4-(2-prop-2-enoxyphenyl)but-3-enoate
PubChem CID10337147
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC Nameethyl (E,2Z)-2-methylsulfonylimino-4-(2-prop-2-enoxyphenyl)but-3-enoate
SMILESC=CCOc1ccccc1/C=C/C(=N/S(C)(=O)=O)C(=O)OCC
InChIInChI=1S/C16H19NO5S/c1-4-12-22-15-9-7-6-8-13(15)10-11-14(16(18)21-5-2)17-23(3,19)20/h4,6-11H,1,5,12H2,2-3H3/b11-10+,17-14-
InChIKeyKQYAVNMSYGLQAY-UDUOVWRXSA-N
XLogP2.23
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-methyl-3-(2-prop-2-enoxyphenyl)prop-2-enoate
CID 15292046
ethyl (Z)-3-(2-prop-2-enoxyphenyl)-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate
CID 134869082
(E)-3-(2-prop-2-enoxyphenyl)prop-2-enehydrazide
CID 6263279
ethyl (E,2Z)-4-(2-chlorophenyl)-2-(4-methylphenyl)sulfonyliminobut-3-enoate
CID 154711272
ethyl 2-[2-(3-oxo-3-phenylprop-1-enyl)phenoxy]acetate
CID 141232127
ethyl (E)-3-(2-butoxyphenyl)prop-2-enoate
CID 102534694
propan-2-yl 3-(2-ethoxyphenyl)prop-2-enoate
CID 77493840
ethyl (E,2Z)-2-(oxan-2-yloxyimino)-4-[2-[(E)-3-phenylprop-2-enoxy]phenyl]but-3-enoate
CID 10003100
3-(2-pent-4-enoxyphenyl)prop-2-enoic acid
CID 77034106
(Z)-2-phenyl-3-(2-prop-2-enoxyphenyl)prop-2-enoic acid
CID 43352799
ethyl (2E,4E)-5-(2-methoxyphenyl)penta-2,4-dienoate
CID 87212228
4-hydroxy-6-methyl-3-[(E)-3-(2-prop-2-enoxyphenyl)prop-2-enoyl]pyran-2-one
CID 135677198

Frequently Asked Questions

What is the IUPAC name of ethyl (E,2Z)-2-methylsulfonylimino-4-(2-prop-2-enoxyphenyl)but-3-enoate?
The IUPAC name of ethyl (E,2Z)-2-methylsulfonylimino-4-(2-prop-2-enoxyphenyl)but-3-enoate (CID 10337147) is ethyl (E,2Z)-2-methylsulfonylimino-4-(2-prop-2-enoxyphenyl)but-3-enoate.
What is the SMILES notation for ethyl (E,2Z)-2-methylsulfonylimino-4-(2-prop-2-enoxyphenyl)but-3-enoate?
The canonical SMILES for ethyl (E,2Z)-2-methylsulfonylimino-4-(2-prop-2-enoxyphenyl)but-3-enoate is C=CCOc1ccccc1/C=C/C(=N/S(C)(=O)=O)C(=O)OCC.
What is the InChIKey of ethyl (E,2Z)-2-methylsulfonylimino-4-(2-prop-2-enoxyphenyl)but-3-enoate?
The InChIKey is KQYAVNMSYGLQAY-UDUOVWRXSA-N. The full InChI is InChI=1S/C16H19NO5S/c1-4-12-22-15-9-7-6-8-13(15)10-11-14(16(18)21-5-2)17-23(3,19)20/h4,6-11H,1,5,12H2,2-3H3/b11-10+,17-14-.
What are the key properties of ethyl (E,2Z)-2-methylsulfonylimino-4-(2-prop-2-enoxyphenyl)but-3-enoate?
ethyl (E,2Z)-2-methylsulfonylimino-4-(2-prop-2-enoxyphenyl)but-3-enoate has a molecular weight of 337.40 g/mol, XLogP of 2.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2Z)-2-methylsulfonylimino-4-(2-prop-2-enoxyphenyl)but-3-enoate is sourced from PubChem (CID 10337147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).