2-[[2-ethoxy-4-[(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzonitrile

C26H27N3O3S — CID 1003898

IUPAC2-[[2-ethoxy-4-[(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzonitrile
SMILESC=CCc1cc(C=C2C(=O)N(CC)C(=S)N2C)cc(OCC)c1OCc1ccccc1C#N
InChIInChI=1S/C26H27N3O3S/c1-5-10-19-13-18(14-22-25(30)29(6-2)26(33)28(22)4)15-23(31-7-3)24(19)32-17-21-12-9-8-11-20(21)16-27/h5,8-9,11-15H,1,6-7,10,17H2,2-4H3
InChIKeyPONRQATXKKVVFW-UHFFFAOYSA-N
MW461.59 g/mol
LogP4.68
Rot. Bonds9

About 2-[[2-ethoxy-4-[(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzonitrile

2-[[2-ethoxy-4-[(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzonitrile (PubChem CID 1003898) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 2-[[2-ethoxy-4-[(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-ethoxy-4-[(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzonitrile
PubChem CID1003898
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Name2-[[2-ethoxy-4-[(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzonitrile
SMILESC=CCc1cc(C=C2C(=O)N(CC)C(=S)N2C)cc(OCC)c1OCc1ccccc1C#N
InChIInChI=1S/C26H27N3O3S/c1-5-10-19-13-18(14-22-25(30)29(6-2)26(33)28(22)4)15-23(31-7-3)24(19)32-17-21-12-9-8-11-20(21)16-27/h5,8-9,11-15H,1,6-7,10,17H2,2-4H3
InChIKeyPONRQATXKKVVFW-UHFFFAOYSA-N
XLogP4.68
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[2-ethoxy-4-[(Z)-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzonitrile
CID 126045893
2-[[2-ethoxy-4-[(Z)-(5-oxo-1-propyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzonitrile
CID 126083038
2-[[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzonitrile
CID 1019114
2-[[4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzonitrile
CID 7311779
2-[[4-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzonitrile
CID 126019345
2-[[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile
CID 3982945
2-[[(5E)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126178112
2-[[2,6-dibromo-4-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 126046600
3-[5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3325739
2-[[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzonitrile
CID 124533532
2-[[4-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
CID 126038492
2-[[2-chloro-6-ethoxy-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 126194927

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethoxy-4-[(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[2-ethoxy-4-[(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzonitrile (CID 1003898) is 2-[[2-ethoxy-4-[(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-ethoxy-4-[(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[2-ethoxy-4-[(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzonitrile is C=CCc1cc(C=C2C(=O)N(CC)C(=S)N2C)cc(OCC)c1OCc1ccccc1C#N.
What is the InChIKey of 2-[[2-ethoxy-4-[(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzonitrile?
The InChIKey is PONRQATXKKVVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-5-10-19-13-18(14-22-25(30)29(6-2)26(33)28(22)4)15-23(31-7-3)24(19)32-17-21-12-9-8-11-20(21)16-27/h5,8-9,11-15H,1,6-7,10,17H2,2-4H3.
What are the key properties of 2-[[2-ethoxy-4-[(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzonitrile?
2-[[2-ethoxy-4-[(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzonitrile has a molecular weight of 461.59 g/mol, XLogP of 4.68, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-ethoxy-4-[(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzonitrile is sourced from PubChem (CID 1003898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).