2-[1-(3-methoxyphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetamide

C22H23N3O3S — CID 4812040

IUPAC2-[1-(3-methoxyphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetamide
SMILESCOc1cccc(N2C(=O)C(=Cc3ccc(C(C)C)cc3)N=C2SCC(N)=O)c1
InChIInChI=1S/C22H23N3O3S/c1-14(2)16-9-7-15(8-10-16)11-19-21(27)25(22(24-19)29-13-20(23)26)17-5-4-6-18(12-17)28-3/h4-12,14H,13H2,1-3H3,(H2,23,26)
InChIKeyAXOHHMKMQYFWRO-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.78
Rot. Bonds6

About 2-[1-(3-methoxyphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetamide

2-[1-(3-methoxyphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetamide (PubChem CID 4812040) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-[1-(3-methoxyphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound Name2-[1-(3-methoxyphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetamide
PubChem CID4812040
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name2-[1-(3-methoxyphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetamide
SMILESCOc1cccc(N2C(=O)C(=Cc3ccc(C(C)C)cc3)N=C2SCC(N)=O)c1
InChIInChI=1S/C22H23N3O3S/c1-14(2)16-9-7-15(8-10-16)11-19-21(27)25(22(24-19)29-13-20(23)26)17-5-4-6-18(12-17)28-3/h4-12,14H,13H2,1-3H3,(H2,23,26)
InChIKeyAXOHHMKMQYFWRO-UHFFFAOYSA-N
XLogP3.78
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4E)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
CID 2570194
2-[(4Z)-1-(3-methoxyphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanyl-N-(methylcarbamoyl)acetamide
CID 16507204
(5Z)-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(2-methylpropylsulfanyl)imidazol-4-one
CID 2653374
(2R)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide
CID 2619556
2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-methylacetamide
CID 7637273
3-(3-methoxyphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]imidazol-4-one
CID 75977008
N,N-diethyl-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
CID 2619498
(5E)-3-(3-methoxyphenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanyl-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one
CID 16507206
N-carbamoyl-2-[1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide
CID 3493754
2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
CID 3592629
methyl 2-[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetate
CID 3592670
N-(3-cyanophenyl)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
CID 16507180

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methoxyphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetamide?
The IUPAC name of 2-[1-(3-methoxyphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetamide (CID 4812040) is 2-[1-(3-methoxyphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for 2-[1-(3-methoxyphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetamide?
The canonical SMILES for 2-[1-(3-methoxyphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetamide is COc1cccc(N2C(=O)C(=Cc3ccc(C(C)C)cc3)N=C2SCC(N)=O)c1.
What is the InChIKey of 2-[1-(3-methoxyphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetamide?
The InChIKey is AXOHHMKMQYFWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-14(2)16-9-7-15(8-10-16)11-19-21(27)25(22(24-19)29-13-20(23)26)17-5-4-6-18(12-17)28-3/h4-12,14H,13H2,1-3H3,(H2,23,26).
What are the key properties of 2-[1-(3-methoxyphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetamide?
2-[1-(3-methoxyphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetamide has a molecular weight of 409.51 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methoxyphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 4812040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).