3-(3-chloro-4-methoxyphenyl)-5-(furan-2-ylmethylidene)-2-[2-(4-methylphenoxy)ethylsulfanyl]imidazol-4-one

C24H21ClN2O4S — CID 4005933

IUPAC3-(3-chloro-4-methoxyphenyl)-5-(furan-2-ylmethylidene)-2-[2-(4-methylphenoxy)ethylsulfanyl]imidazol-4-one
SMILESCOc1ccc(N2C(=O)C(=Cc3ccco3)N=C2SCCOc2ccc(C)cc2)cc1Cl
InChIInChI=1S/C24H21ClN2O4S/c1-16-5-8-18(9-6-16)31-12-13-32-24-26-21(15-19-4-3-11-30-19)23(28)27(24)17-7-10-22(29-2)20(25)14-17/h3-11,14-15H,12-13H2,1-2H3
InChIKeyCRMRVKPDFFJXPH-UHFFFAOYSA-N
MW468.96 g/mol
LogP5.81
Rot. Bonds7

About 3-(3-chloro-4-methoxyphenyl)-5-(furan-2-ylmethylidene)-2-[2-(4-methylphenoxy)ethylsulfanyl]imidazol-4-one

3-(3-chloro-4-methoxyphenyl)-5-(furan-2-ylmethylidene)-2-[2-(4-methylphenoxy)ethylsulfanyl]imidazol-4-one (PubChem CID 4005933) has the molecular formula C24H21ClN2O4S and a molecular weight of 468.96 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-5-(furan-2-ylmethylidene)-2-[2-(4-methylphenoxy)ethylsulfanyl]imidazol-4-one.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-5-(furan-2-ylmethylidene)-2-[2-(4-methylphenoxy)ethylsulfanyl]imidazol-4-one
PubChem CID4005933
Molecular FormulaC24H21ClN2O4S
Molecular Weight468.96 g/mol
Exact Mass468.09
IUPAC Name3-(3-chloro-4-methoxyphenyl)-5-(furan-2-ylmethylidene)-2-[2-(4-methylphenoxy)ethylsulfanyl]imidazol-4-one
SMILESCOc1ccc(N2C(=O)C(=Cc3ccco3)N=C2SCCOc2ccc(C)cc2)cc1Cl
InChIInChI=1S/C24H21ClN2O4S/c1-16-5-8-18(9-6-16)31-12-13-32-24-26-21(15-19-4-3-11-30-19)23(28)27(24)17-7-10-22(29-2)20(25)14-17/h3-11,14-15H,12-13H2,1-2H3
InChIKeyCRMRVKPDFFJXPH-UHFFFAOYSA-N
XLogP5.81
TPSA64.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.96
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylpropanenitrile
CID 7265035
2-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N,N-diethylacetamide
CID 2607834
2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 2607823
(5E)-3-(3-chloro-4-methoxyphenyl)-5-(furan-2-ylmethylidene)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylimidazol-4-one
CID 2635061
2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-cyclooctylacetamide
CID 2413236
3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[2-(4-methylphenoxy)ethylsulfanyl]imidazol-4-one
CID 3963368
(2R)-2-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylpropanamide
CID 7265019
5-[(2,3-dichlorophenyl)methylidene]-2-[2-(4-methylphenoxy)ethylsulfanyl]-3-(4-methylphenyl)imidazol-4-one
CID 4687901
2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide
CID 6258761
7-[[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2607820
(5E)-2-(2-butoxyethylsulfanyl)-3-(3-chloro-4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one
CID 60524550
2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 2479477

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)-5-(furan-2-ylmethylidene)-2-[2-(4-methylphenoxy)ethylsulfanyl]imidazol-4-one?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-5-(furan-2-ylmethylidene)-2-[2-(4-methylphenoxy)ethylsulfanyl]imidazol-4-one (CID 4005933) is 3-(3-chloro-4-methoxyphenyl)-5-(furan-2-ylmethylidene)-2-[2-(4-methylphenoxy)ethylsulfanyl]imidazol-4-one.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-5-(furan-2-ylmethylidene)-2-[2-(4-methylphenoxy)ethylsulfanyl]imidazol-4-one?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-5-(furan-2-ylmethylidene)-2-[2-(4-methylphenoxy)ethylsulfanyl]imidazol-4-one is COc1ccc(N2C(=O)C(=Cc3ccco3)N=C2SCCOc2ccc(C)cc2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-5-(furan-2-ylmethylidene)-2-[2-(4-methylphenoxy)ethylsulfanyl]imidazol-4-one?
The InChIKey is CRMRVKPDFFJXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O4S/c1-16-5-8-18(9-6-16)31-12-13-32-24-26-21(15-19-4-3-11-30-19)23(28)27(24)17-7-10-22(29-2)20(25)14-17/h3-11,14-15H,12-13H2,1-2H3.
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-5-(furan-2-ylmethylidene)-2-[2-(4-methylphenoxy)ethylsulfanyl]imidazol-4-one?
3-(3-chloro-4-methoxyphenyl)-5-(furan-2-ylmethylidene)-2-[2-(4-methylphenoxy)ethylsulfanyl]imidazol-4-one has a molecular weight of 468.96 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)-5-(furan-2-ylmethylidene)-2-[2-(4-methylphenoxy)ethylsulfanyl]imidazol-4-one is sourced from PubChem (CID 4005933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).