2-[[2-[(Z)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzonitrile

C25H19N3O3S — CID 6242789

IUPAC2-[[2-[(Z)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzonitrile
SMILESCOc1ccc(N2C(=O)/C(=C/c3ccccc3OCc3ccccc3C#N)NC2=S)cc1
InChIInChI=1S/C25H19N3O3S/c1-30-21-12-10-20(11-13-21)28-24(29)22(27-25(28)32)14-17-6-4-5-9-23(17)31-16-19-8-3-2-7-18(19)15-26/h2-14H,16H2,1H3,(H,27,32)/b22-14-
InChIKeyKLVSNYNKFYTVFK-HMAPJEAMSA-N
MW441.51 g/mol
LogP4.41
Rot. Bonds6

About 2-[[2-[(Z)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzonitrile

2-[[2-[(Z)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzonitrile (PubChem CID 6242789) has the molecular formula C25H19N3O3S and a molecular weight of 441.51 g/mol. Its IUPAC name is 2-[[2-[(Z)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-[(Z)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzonitrile
PubChem CID6242789
Molecular FormulaC25H19N3O3S
Molecular Weight441.51 g/mol
Exact Mass441.11
IUPAC Name2-[[2-[(Z)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzonitrile
SMILESCOc1ccc(N2C(=O)/C(=C/c3ccccc3OCc3ccccc3C#N)NC2=S)cc1
InChIInChI=1S/C25H19N3O3S/c1-30-21-12-10-20(11-13-21)28-24(29)22(27-25(28)32)14-17-6-4-5-9-23(17)31-16-19-8-3-2-7-18(19)15-26/h2-14H,16H2,1H3,(H,27,32)/b22-14-
InChIKeyKLVSNYNKFYTVFK-HMAPJEAMSA-N
XLogP4.41
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-chlorophenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 951261
(5Z)-3-(4-bromophenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6434268
2-[[2-[(Z)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 5433800
(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 1489885
(5E)-3-(4-methoxyphenyl)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50871893
methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 5431174
2-[[2-iodo-6-methoxy-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 3352957
2-[2-[(Z)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 171982255
2-[(4E)-4-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 126251575
2-[[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile
CID 126241114
3-(4-ethoxyphenyl)-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 1346302
(5E)-5-[[5-[(4-methoxyphenoxy)methyl]furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 19545967

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(Z)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[2-[(Z)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzonitrile (CID 6242789) is 2-[[2-[(Z)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-[(Z)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[2-[(Z)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzonitrile is COc1ccc(N2C(=O)/C(=C/c3ccccc3OCc3ccccc3C#N)NC2=S)cc1.
What is the InChIKey of 2-[[2-[(Z)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzonitrile?
The InChIKey is KLVSNYNKFYTVFK-HMAPJEAMSA-N. The full InChI is InChI=1S/C25H19N3O3S/c1-30-21-12-10-20(11-13-21)28-24(29)22(27-25(28)32)14-17-6-4-5-9-23(17)31-16-19-8-3-2-7-18(19)15-26/h2-14H,16H2,1H3,(H,27,32)/b22-14-.
What are the key properties of 2-[[2-[(Z)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzonitrile?
2-[[2-[(Z)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 441.51 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(Z)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 6242789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).