(5E)-3-ethyl-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylideneimidazolidin-4-one

C13H11N3O5S — CID 19545307

IUPAC(5E)-3-ethyl-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2cc3c(cc2[N+](=O)[O-])OCO3)NC1=S
InChIInChI=1S/C13H11N3O5S/c1-2-15-12(17)8(14-13(15)22)3-7-4-10-11(21-6-20-10)5-9(7)16(18)19/h3-5H,2,6H2,1H3,(H,14,22)/b8-3+
InChIKeyRIPKXEICXPSRTN-FPYGCLRLSA-N
MW321.31 g/mol
LogP1.40
Rot. Bonds3

About (5E)-3-ethyl-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-3-ethyl-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 19545307) has the molecular formula C13H11N3O5S and a molecular weight of 321.31 g/mol. Its IUPAC name is (5E)-3-ethyl-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-ethyl-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID19545307
Molecular FormulaC13H11N3O5S
Molecular Weight321.31 g/mol
Exact Mass321.04
IUPAC Name(5E)-3-ethyl-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2cc3c(cc2[N+](=O)[O-])OCO3)NC1=S
InChIInChI=1S/C13H11N3O5S/c1-2-15-12(17)8(14-13(15)22)3-7-4-10-11(21-6-20-10)5-9(7)16(18)19/h3-5H,2,6H2,1H3,(H,14,22)/b8-3+
InChIKeyRIPKXEICXPSRTN-FPYGCLRLSA-N
XLogP1.40
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 873307
N-(4-methylphenyl)-2-[(4Z)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 126024896
(5Z)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-ethylimidazolidine-2,4-dione
CID 126227722
(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1349962
(5E)-3-butyl-5-[(2-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545503
(5Z)-5-[(2,4-dichlorophenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 5408416
(5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-cyclopropyl-2-sulfanylideneimidazolidin-4-one
CID 1021626
3-methyl-2-methylimino-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
CID 1239094
(5E)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2243824
5-[(2-ethoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 1209238
(5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 5428348
2-(4-ethylphenyl)imino-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
CID 135504910

Frequently Asked Questions

What is the IUPAC name of (5E)-3-ethyl-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-ethyl-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 19545307) is (5E)-3-ethyl-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-ethyl-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-ethyl-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylideneimidazolidin-4-one is CCN1C(=O)/C(=C\c2cc3c(cc2[N+](=O)[O-])OCO3)NC1=S.
What is the InChIKey of (5E)-3-ethyl-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is RIPKXEICXPSRTN-FPYGCLRLSA-N. The full InChI is InChI=1S/C13H11N3O5S/c1-2-15-12(17)8(14-13(15)22)3-7-4-10-11(21-6-20-10)5-9(7)16(18)19/h3-5H,2,6H2,1H3,(H,14,22)/b8-3+.
What are the key properties of (5E)-3-ethyl-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-3-ethyl-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 321.31 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-ethyl-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19545307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).