(5E)-5-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one

C23H25N3O2S — CID 19547989

IUPAC(5E)-5-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(/C=C2/NC(=S)N(c3ccccc3C)C2=O)cc1CN1CCCC1
InChIInChI=1S/C23H25N3O2S/c1-16-7-3-4-8-20(16)26-22(27)19(24-23(26)29)14-17-9-10-21(28-2)18(13-17)15-25-11-5-6-12-25/h3-4,7-10,13-14H,5-6,11-12,15H2,1-2H3,(H,24,29)/b19-14+
InChIKeyMPINUWQXUFECQY-XMHGGMMESA-N
MW407.54 g/mol
LogP3.86
Rot. Bonds5

About (5E)-5-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19547989) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is (5E)-5-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID19547989
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name(5E)-5-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(/C=C2/NC(=S)N(c3ccccc3C)C2=O)cc1CN1CCCC1
InChIInChI=1S/C23H25N3O2S/c1-16-7-3-4-8-20(16)26-22(27)19(24-23(26)29)14-17-9-10-21(28-2)18(13-17)15-25-11-5-6-12-25/h3-4,7-10,13-14H,5-6,11-12,15H2,1-2H3,(H,24,29)/b19-14+
InChIKeyMPINUWQXUFECQY-XMHGGMMESA-N
XLogP3.86
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.86
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'}

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Related Compounds

(5E)-3-(2-ethylphenyl)-5-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19549068
(5E)-3-ethyl-5-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545353
(5E)-5-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19548048
(5E)-5-[[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19547975
(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
(5Z)-5-[(6-methoxynaphthalen-2-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510528
(5E)-3-(2-methoxyphenyl)-5-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19546758
[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
(5E)-5-[[3-(ethoxymethyl)-4-methoxyphenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546651
(5Z)-3-(2-methylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6446511

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one (CID 19547989) is (5E)-5-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one is COc1ccc(/C=C2/NC(=S)N(c3ccccc3C)C2=O)cc1CN1CCCC1.
What is the InChIKey of (5E)-5-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is MPINUWQXUFECQY-XMHGGMMESA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-16-7-3-4-8-20(16)26-22(27)19(24-23(26)29)14-17-9-10-21(28-2)18(13-17)15-25-11-5-6-12-25/h3-4,7-10,13-14H,5-6,11-12,15H2,1-2H3,(H,24,29)/b19-14+.
What are the key properties of (5E)-5-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 407.54 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19547989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).