(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-butyl-2-[(4-nitrophenyl)methylsulfanyl]imidazol-4-one

C22H21N3O5S — CID 25183925

IUPAC(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-butyl-2-[(4-nitrophenyl)methylsulfanyl]imidazol-4-one
SMILESCCCCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)N=C1SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H21N3O5S/c1-2-3-10-24-21(26)18(11-16-6-9-19-20(12-16)30-14-29-19)23-22(24)31-13-15-4-7-17(8-5-15)25(27)28/h4-9,11-12H,2-3,10,13-14H2,1H3/b18-11+
InChIKeyNOZOHBDBRGVEJW-WOJGMQOQSA-N
MW439.49 g/mol
LogP4.60
Rot. Bonds7

About (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-butyl-2-[(4-nitrophenyl)methylsulfanyl]imidazol-4-one

(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-butyl-2-[(4-nitrophenyl)methylsulfanyl]imidazol-4-one (PubChem CID 25183925) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-butyl-2-[(4-nitrophenyl)methylsulfanyl]imidazol-4-one.

Molecular Properties

Compound Name(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-butyl-2-[(4-nitrophenyl)methylsulfanyl]imidazol-4-one
PubChem CID25183925
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-butyl-2-[(4-nitrophenyl)methylsulfanyl]imidazol-4-one
SMILESCCCCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)N=C1SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H21N3O5S/c1-2-3-10-24-21(26)18(11-16-6-9-19-20(12-16)30-14-29-19)23-22(24)31-13-15-4-7-17(8-5-15)25(27)28/h4-9,11-12H,2-3,10,13-14H2,1H3/b18-11+
InChIKeyNOZOHBDBRGVEJW-WOJGMQOQSA-N
XLogP4.60
TPSA94.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-fluoropropyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one
CID 2768388
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-chloroethylsulfanyl)-3-methylimidazol-4-one
CID 25183891
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-butylsulfanyl-3-(4-methylphenyl)imidazol-4-one
CID 78812840
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-benzylsulfanyl-3-(4-methylphenyl)imidazol-4-one
CID 16504255
2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide
CID 2375511
4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)butanamide
CID 2911295
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 2675390
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-[2-[(4-nitrophenyl)methylamino]ethylimino]imidazolidin-4-one
CID 135860198
5-(1,3-benzodioxol-5-ylmethylidene)-2-methylsulfanyl-3-[(4-phenylpiperazin-1-yl)methyl]imidazol-4-one
CID 1474793
(2E,6E)-2-(1,3-benzodioxol-5-ylmethylidene)-6-[(4-nitrophenyl)methylidene]cyclohexan-1-one
CID 11602992
5-(1,3-benzodioxol-5-ylmethylidene)-3-hexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 3368648
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)imidazol-4-one
CID 6109146

Frequently Asked Questions

What is the IUPAC name of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-butyl-2-[(4-nitrophenyl)methylsulfanyl]imidazol-4-one?
The IUPAC name of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-butyl-2-[(4-nitrophenyl)methylsulfanyl]imidazol-4-one (CID 25183925) is (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-butyl-2-[(4-nitrophenyl)methylsulfanyl]imidazol-4-one.
What is the SMILES notation for (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-butyl-2-[(4-nitrophenyl)methylsulfanyl]imidazol-4-one?
The canonical SMILES for (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-butyl-2-[(4-nitrophenyl)methylsulfanyl]imidazol-4-one is CCCCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)N=C1SCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-butyl-2-[(4-nitrophenyl)methylsulfanyl]imidazol-4-one?
The InChIKey is NOZOHBDBRGVEJW-WOJGMQOQSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-2-3-10-24-21(26)18(11-16-6-9-19-20(12-16)30-14-29-19)23-22(24)31-13-15-4-7-17(8-5-15)25(27)28/h4-9,11-12H,2-3,10,13-14H2,1H3/b18-11+.
What are the key properties of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-butyl-2-[(4-nitrophenyl)methylsulfanyl]imidazol-4-one?
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-butyl-2-[(4-nitrophenyl)methylsulfanyl]imidazol-4-one has a molecular weight of 439.49 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-butyl-2-[(4-nitrophenyl)methylsulfanyl]imidazol-4-one is sourced from PubChem (CID 25183925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).