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

C20H16ClN3O2S — CID 126013438

IUPAC2-[[2-chloro-4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
SMILESCCN1C(=O)/C(=C/c2ccc(OCc3ccccc3C#N)c(Cl)c2)NC1=S
InChIInChI=1S/C20H16ClN3O2S/c1-2-24-19(25)17(23-20(24)27)10-13-7-8-18(16(21)9-13)26-12-15-6-4-3-5-14(15)11-22/h3-10H,2,12H2,1H3,(H,23,27)/b17-10-
InChIKeyMFVYGGYTSSOTGA-YVLHZVERSA-N
MW397.89 g/mol
LogP3.87
Rot. Bonds5

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

2-[[2-chloro-4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile (PubChem CID 126013438) has the molecular formula C20H16ClN3O2S and a molecular weight of 397.89 g/mol. Its IUPAC name is 2-[[2-chloro-4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-chloro-4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
PubChem CID126013438
Molecular FormulaC20H16ClN3O2S
Molecular Weight397.89 g/mol
Exact Mass397.07
IUPAC Name2-[[2-chloro-4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
SMILESCCN1C(=O)/C(=C/c2ccc(OCc3ccccc3C#N)c(Cl)c2)NC1=S
InChIInChI=1S/C20H16ClN3O2S/c1-2-24-19(25)17(23-20(24)27)10-13-7-8-18(16(21)9-13)26-12-15-6-4-3-5-14(15)11-22/h3-10H,2,12H2,1H3,(H,23,27)/b17-10-
InChIKeyMFVYGGYTSSOTGA-YVLHZVERSA-N
XLogP3.87
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.89
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[2-chloro-4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile with MolForge

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Related Compounds

2-[[2,6-dichloro-4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 5453124
5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 1331189
4-[[2-chloro-4-[(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 1330051
(5E)-5-[[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 19545315
5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 1286173
5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 1331639
(5E)-5-[[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 19545415
(5Z)-5-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 126089154
(5Z)-5-[(3,4-dichlorophenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 17123867
2-[[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile
CID 3982945
2-[[2-ethoxy-4-[(Z)-(5-oxo-1-propyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzonitrile
CID 126083038
2-[[2-chloro-4-[[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 73372411

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[2-chloro-4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile (CID 126013438) is 2-[[2-chloro-4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-chloro-4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[2-chloro-4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile is CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3C#N)c(Cl)c2)NC1=S.
What is the InChIKey of 2-[[2-chloro-4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile?
The InChIKey is MFVYGGYTSSOTGA-YVLHZVERSA-N. The full InChI is InChI=1S/C20H16ClN3O2S/c1-2-24-19(25)17(23-20(24)27)10-13-7-8-18(16(21)9-13)26-12-15-6-4-3-5-14(15)11-22/h3-10H,2,12H2,1H3,(H,23,27)/b17-10-.
What are the key properties of 2-[[2-chloro-4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile?
2-[[2-chloro-4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile has a molecular weight of 397.89 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 126013438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).