2-[[2-methoxy-4-[(Z)-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile

C26H21N3O3S — CID 126045986

IUPAC2-[[2-methoxy-4-[(Z)-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
SMILESCOc1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)ccc1OCc1ccccc1C#N
InChIInChI=1S/C26H21N3O3S/c1-28-22(25(30)29(26(28)33)21-10-4-3-5-11-21)14-18-12-13-23(24(15-18)31-2)32-17-20-9-7-6-8-19(20)16-27/h3-15H,17H2,1-2H3/b22-14-
InChIKeyGZXVLGCTPVMMRX-HMAPJEAMSA-N
MW455.54 g/mol
LogP4.75
Rot. Bonds6

About 2-[[2-methoxy-4-[(Z)-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile

2-[[2-methoxy-4-[(Z)-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile (PubChem CID 126045986) has the molecular formula C26H21N3O3S and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-[[2-methoxy-4-[(Z)-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-methoxy-4-[(Z)-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
PubChem CID126045986
Molecular FormulaC26H21N3O3S
Molecular Weight455.54 g/mol
Exact Mass455.13
IUPAC Name2-[[2-methoxy-4-[(Z)-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
SMILESCOc1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)ccc1OCc1ccccc1C#N
InChIInChI=1S/C26H21N3O3S/c1-28-22(25(30)29(26(28)33)21-10-4-3-5-11-21)14-18-12-13-23(24(15-18)31-2)32-17-20-9-7-6-8-19(20)16-27/h3-15H,17H2,1-2H3/b22-14-
InChIKeyGZXVLGCTPVMMRX-HMAPJEAMSA-N
XLogP4.75
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.75
H-Bond Donors ≤ 50
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

(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126040958
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-[[4-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
CID 126038492
methyl 2-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126073444
2-[[4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile
CID 73369944
2-[[4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile
CID 126357167
(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126046718
2-[[4-[(Z)-[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile
CID 126185561
2-[[4-[(Z)-[3-(4-bromo-3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile
CID 126345275
5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 5085457
(5Z)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126048609
2-[[2-methoxy-4-[(Z)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 126352528

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methoxy-4-[(Z)-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[2-methoxy-4-[(Z)-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile (CID 126045986) is 2-[[2-methoxy-4-[(Z)-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-methoxy-4-[(Z)-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[2-methoxy-4-[(Z)-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile is COc1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)ccc1OCc1ccccc1C#N.
What is the InChIKey of 2-[[2-methoxy-4-[(Z)-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile?
The InChIKey is GZXVLGCTPVMMRX-HMAPJEAMSA-N. The full InChI is InChI=1S/C26H21N3O3S/c1-28-22(25(30)29(26(28)33)21-10-4-3-5-11-21)14-18-12-13-23(24(15-18)31-2)32-17-20-9-7-6-8-19(20)16-27/h3-15H,17H2,1-2H3/b22-14-.
What are the key properties of 2-[[2-methoxy-4-[(Z)-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile?
2-[[2-methoxy-4-[(Z)-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile has a molecular weight of 455.54 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methoxy-4-[(Z)-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 126045986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).