(5E)-5-[[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one

C24H21N3O2S2 — CID 19547975

IUPAC(5E)-5-[[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(/C=C2/NC(=S)N(c3ccccc3C)C2=O)cc1CSc1ccccn1
InChIInChI=1S/C24H21N3O2S2/c1-16-7-3-4-8-20(16)27-23(28)19(26-24(27)30)14-17-10-11-21(29-2)18(13-17)15-31-22-9-5-6-12-25-22/h3-14H,15H2,1-2H3,(H,26,30)/b19-14+
InChIKeyHLFOPPFYEOEXIK-XMHGGMMESA-N
MW447.59 g/mol
LogP4.95
Rot. Bonds6

About (5E)-5-[[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19547975) has the molecular formula C24H21N3O2S2 and a molecular weight of 447.59 g/mol. Its IUPAC name is (5E)-5-[[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID19547975
Molecular FormulaC24H21N3O2S2
Molecular Weight447.59 g/mol
Exact Mass447.11
IUPAC Name(5E)-5-[[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(/C=C2/NC(=S)N(c3ccccc3C)C2=O)cc1CSc1ccccn1
InChIInChI=1S/C24H21N3O2S2/c1-16-7-3-4-8-20(16)27-23(28)19(26-24(27)30)14-17-10-11-21(29-2)18(13-17)15-31-22-9-5-6-12-25-22/h3-14H,15H2,1-2H3,(H,26,30)/b19-14+
InChIKeyHLFOPPFYEOEXIK-XMHGGMMESA-N
XLogP4.95
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.59
LogP ≤ 54.95
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

(5E)-5-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19547989
6-(difluoromethyl)-2-[[2-methoxy-5-[(Z)-[1-(2-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-methylpyridine-3-carbonitrile
CID 6210583
(5Z)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510509
(5E)-5-[[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19548066
(5E)-5-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19548048
(5E)-3-(2-methoxyphenyl)-5-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19546758
(5Z)-5-[(6-methoxynaphthalen-2-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510528
(5E)-5-[[3-(ethoxymethyl)-4-methoxyphenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546651
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510460
(5E)-3-(2-methoxyphenyl)-5-(pyridin-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 19546803
[2-methoxy-4-[(Z)-[1-(2-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 24510525
(5Z)-5-[(2-methoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510506

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one (CID 19547975) is (5E)-5-[[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one is COc1ccc(/C=C2/NC(=S)N(c3ccccc3C)C2=O)cc1CSc1ccccn1.
What is the InChIKey of (5E)-5-[[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is HLFOPPFYEOEXIK-XMHGGMMESA-N. The full InChI is InChI=1S/C24H21N3O2S2/c1-16-7-3-4-8-20(16)27-23(28)19(26-24(27)30)14-17-10-11-21(29-2)18(13-17)15-31-22-9-5-6-12-25-22/h3-14H,15H2,1-2H3,(H,26,30)/b19-14+.
What are the key properties of (5E)-5-[[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 447.59 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19547975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).