(5E)-3-(2-ethylphenyl)-5-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

C24H27N3O3S — CID 19549068

IUPAC(5E)-3-(2-ethylphenyl)-5-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCc1ccccc1N1C(=O)/C(=C\c2ccc(OC)c(CN3CCOCC3)c2)NC1=S
InChIInChI=1S/C24H27N3O3S/c1-3-18-6-4-5-7-21(18)27-23(28)20(25-24(27)31)15-17-8-9-22(29-2)19(14-17)16-26-10-12-30-13-11-26/h4-9,14-15H,3,10-13,16H2,1-2H3,(H,25,31)/b20-15+
InChIKeyJXPKVRFNQZBPGT-HMMYKYKNSA-N
MW437.57 g/mol
LogP3.35
Rot. Bonds6

About (5E)-3-(2-ethylphenyl)-5-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-3-(2-ethylphenyl)-5-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 19549068) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is (5E)-3-(2-ethylphenyl)-5-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(2-ethylphenyl)-5-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID19549068
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name(5E)-3-(2-ethylphenyl)-5-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCc1ccccc1N1C(=O)/C(=C\c2ccc(OC)c(CN3CCOCC3)c2)NC1=S
InChIInChI=1S/C24H27N3O3S/c1-3-18-6-4-5-7-21(18)27-23(28)20(25-24(27)31)15-17-8-9-22(29-2)19(14-17)16-26-10-12-30-13-11-26/h4-9,14-15H,3,10-13,16H2,1-2H3,(H,25,31)/b20-15+
InChIKeyJXPKVRFNQZBPGT-HMMYKYKNSA-N
XLogP3.35
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.35
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
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510460
(5E)-5-[[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19549166
(5E)-3-ethyl-5-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545353
(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19288130
2-[4-[(E)-[1-(2-ethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetamide
CID 19549006
(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 26502437
(5E)-5-[[3-(ethoxymethyl)-4-methoxyphenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546651
(5E)-5-[[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546806
(5E)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19549177
(5E)-3-(2-methoxyphenyl)-5-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19546758
(5Z)-5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510486

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(2-ethylphenyl)-5-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-(2-ethylphenyl)-5-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 19549068) is (5E)-3-(2-ethylphenyl)-5-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-(2-ethylphenyl)-5-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-(2-ethylphenyl)-5-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is CCc1ccccc1N1C(=O)/C(=C\c2ccc(OC)c(CN3CCOCC3)c2)NC1=S.
What is the InChIKey of (5E)-3-(2-ethylphenyl)-5-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is JXPKVRFNQZBPGT-HMMYKYKNSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-3-18-6-4-5-7-21(18)27-23(28)20(25-24(27)31)15-17-8-9-22(29-2)19(14-17)16-26-10-12-30-13-11-26/h4-9,14-15H,3,10-13,16H2,1-2H3,(H,25,31)/b20-15+.
What are the key properties of (5E)-3-(2-ethylphenyl)-5-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-3-(2-ethylphenyl)-5-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 437.57 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(2-ethylphenyl)-5-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19549068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).