(5Z)-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-3-[(triphenyl-λ5-phosphanylidene)amino]imidazolidin-4-one

C28H21ClN3OPS — CID 11420921

IUPAC(5Z)-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-3-[(triphenyl-λ5-phosphanylidene)amino]imidazolidin-4-one
SMILESO=C1/C(=C/c2ccc(Cl)cc2)NC(=S)N1N=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H21ClN3OPS/c29-22-18-16-21(17-19-22)20-26-27(33)32(28(35)30-26)31-34(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-20H,(H,30,35)/b26-20-
InChIKeySHUROPVOCISBGP-QOMWVZHYSA-N
MW513.99 g/mol
LogP5.49
Rot. Bonds5

About (5Z)-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-3-[(triphenyl-λ5-phosphanylidene)amino]imidazolidin-4-one

(5Z)-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-3-[(triphenyl-λ5-phosphanylidene)amino]imidazolidin-4-one (PubChem CID 11420921) has the molecular formula C28H21ClN3OPS and a molecular weight of 513.99 g/mol. Its IUPAC name is (5Z)-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-3-[(triphenyl-λ5-phosphanylidene)amino]imidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-3-[(triphenyl-λ5-phosphanylidene)amino]imidazolidin-4-one
PubChem CID11420921
Molecular FormulaC28H21ClN3OPS
Molecular Weight513.99 g/mol
Exact Mass513.08
IUPAC Name(5Z)-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-3-[(triphenyl-λ5-phosphanylidene)amino]imidazolidin-4-one
SMILESO=C1/C(=C/c2ccc(Cl)cc2)NC(=S)N1N=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H21ClN3OPS/c29-22-18-16-21(17-19-22)20-26-27(33)32(28(35)30-26)31-34(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-20H,(H,30,35)/b26-20-
InChIKeySHUROPVOCISBGP-QOMWVZHYSA-N
XLogP5.49
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.99
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5E)-3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 1487296
(5E)-3-(4-chloro-2-methylphenyl)-5-[(4-chlorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 29108764
(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 2133161
(5Z)-3-(2-chlorophenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6447407
3-(4-chlorophenyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 4073281
(3E)-3-[(4-chlorophenyl)methylidene]isoindol-1-one
CID 46933544
5-benzylidene-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90781377
5-[(3-chlorophenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 71318776
1-(4-chlorophenyl)-5-[[4-(2-phenylethenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91453424
2-[(4Z)-4-[(4-chlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-phenylacetamide
CID 19256098
(5Z)-5-[(3,4-difluorophenyl)methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 26494839
(5Z)-5-benzylidene-3-(4-chlorophenyl)-2-propyliminoimidazolidin-4-one
CID 135432495

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-3-[(triphenyl-λ5-phosphanylidene)amino]imidazolidin-4-one?
The IUPAC name of (5Z)-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-3-[(triphenyl-λ5-phosphanylidene)amino]imidazolidin-4-one (CID 11420921) is (5Z)-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-3-[(triphenyl-λ5-phosphanylidene)amino]imidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-3-[(triphenyl-λ5-phosphanylidene)amino]imidazolidin-4-one?
The canonical SMILES for (5Z)-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-3-[(triphenyl-λ5-phosphanylidene)amino]imidazolidin-4-one is O=C1/C(=C/c2ccc(Cl)cc2)NC(=S)N1N=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (5Z)-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-3-[(triphenyl-λ5-phosphanylidene)amino]imidazolidin-4-one?
The InChIKey is SHUROPVOCISBGP-QOMWVZHYSA-N. The full InChI is InChI=1S/C28H21ClN3OPS/c29-22-18-16-21(17-19-22)20-26-27(33)32(28(35)30-26)31-34(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-20H,(H,30,35)/b26-20-.
What are the key properties of (5Z)-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-3-[(triphenyl-λ5-phosphanylidene)amino]imidazolidin-4-one?
(5Z)-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-3-[(triphenyl-λ5-phosphanylidene)amino]imidazolidin-4-one has a molecular weight of 513.99 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-3-[(triphenyl-λ5-phosphanylidene)amino]imidazolidin-4-one is sourced from PubChem (CID 11420921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).