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

C19H14BrN3O2S — CID 126045390

IUPAC2-[4-bromo-2-[(Z)-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetonitrile
SMILESCN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1cc(Br)ccc1OCC#N
InChIInChI=1S/C19H14BrN3O2S/c1-22-16(12-13-11-14(20)7-8-17(13)25-10-9-21)18(24)23(19(22)26)15-5-3-2-4-6-15/h2-8,11-12H,10H2,1H3/b16-12-
InChIKeyGAYIKAXMZORDKV-VBKFSLOCSA-N
MW428.31 g/mol
LogP3.96
Rot. Bonds4

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

2-[4-bromo-2-[(Z)-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetonitrile (PubChem CID 126045390) has the molecular formula C19H14BrN3O2S and a molecular weight of 428.31 g/mol. Its IUPAC name is 2-[4-bromo-2-[(Z)-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-bromo-2-[(Z)-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetonitrile
PubChem CID126045390
Molecular FormulaC19H14BrN3O2S
Molecular Weight428.31 g/mol
Exact Mass427.00
IUPAC Name2-[4-bromo-2-[(Z)-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetonitrile
SMILESCN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1cc(Br)ccc1OCC#N
InChIInChI=1S/C19H14BrN3O2S/c1-22-16(12-13-11-14(20)7-8-17(13)25-10-9-21)18(24)23(19(22)26)15-5-3-2-4-6-15/h2-8,11-12H,10H2,1H3/b16-12-
InChIKeyGAYIKAXMZORDKV-VBKFSLOCSA-N
XLogP3.96
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.31
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126038257
2-[2-[(E)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetonitrile
CID 56694263
(5Z)-5-[(2-ethoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126056705
(5Z)-1-methyl-3-phenyl-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 126036700
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 1312192
(5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126051696
5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 5085457
(5Z)-5-[(2,4-diethoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126040120
(5Z)-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126043660
1-methyl-5-(naphthalen-1-ylmethylidene)-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 900277
(5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 1291330
2-[[2-methoxy-4-[(Z)-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 126045986

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(Z)-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-bromo-2-[(Z)-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetonitrile (CID 126045390) is 2-[4-bromo-2-[(Z)-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-bromo-2-[(Z)-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-bromo-2-[(Z)-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetonitrile is CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1cc(Br)ccc1OCC#N.
What is the InChIKey of 2-[4-bromo-2-[(Z)-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetonitrile?
The InChIKey is GAYIKAXMZORDKV-VBKFSLOCSA-N. The full InChI is InChI=1S/C19H14BrN3O2S/c1-22-16(12-13-11-14(20)7-8-17(13)25-10-9-21)18(24)23(19(22)26)15-5-3-2-4-6-15/h2-8,11-12H,10H2,1H3/b16-12-.
What are the key properties of 2-[4-bromo-2-[(Z)-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetonitrile?
2-[4-bromo-2-[(Z)-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetonitrile has a molecular weight of 428.31 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(Z)-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 126045390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).