5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-bis(2-thiophen-2-ylethyl)imidazolidin-4-one

C22H19N3O3S3 — CID 78126578

IUPAC5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-bis(2-thiophen-2-ylethyl)imidazolidin-4-one
SMILESO=C1C(=Cc2cccc([N+](=O)[O-])c2)N(CCc2cccs2)C(=S)N1CCc1cccs1
InChIInChI=1S/C22H19N3O3S3/c26-21-20(15-16-4-1-5-17(14-16)25(27)28)23(10-8-18-6-2-12-30-18)22(29)24(21)11-9-19-7-3-13-31-19/h1-7,12-15H,8-11H2
InChIKeyGNQQBAGTUHXLKV-UHFFFAOYSA-N
MW469.61 g/mol
LogP4.97
Rot. Bonds8

About 5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-bis(2-thiophen-2-ylethyl)imidazolidin-4-one

5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-bis(2-thiophen-2-ylethyl)imidazolidin-4-one (PubChem CID 78126578) has the molecular formula C22H19N3O3S3 and a molecular weight of 469.61 g/mol. Its IUPAC name is 5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-bis(2-thiophen-2-ylethyl)imidazolidin-4-one.

Molecular Properties

Compound Name5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-bis(2-thiophen-2-ylethyl)imidazolidin-4-one
PubChem CID78126578
Molecular FormulaC22H19N3O3S3
Molecular Weight469.61 g/mol
Exact Mass469.06
IUPAC Name5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-bis(2-thiophen-2-ylethyl)imidazolidin-4-one
SMILESO=C1C(=Cc2cccc([N+](=O)[O-])c2)N(CCc2cccs2)C(=S)N1CCc1cccs1
InChIInChI=1S/C22H19N3O3S3/c26-21-20(15-16-4-1-5-17(14-16)25(27)28)23(10-8-18-6-2-12-30-18)22(29)24(21)11-9-19-7-3-13-31-19/h1-7,12-15H,8-11H2
InChIKeyGNQQBAGTUHXLKV-UHFFFAOYSA-N
XLogP4.97
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.97
H-Bond Donors ≤ 50
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

(5E)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-bis(2-thiophen-2-ylethyl)imidazolidin-4-one
CID 71596668
(5Z)-1,3-dimethyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2180842
(5E)-5-[(3-nitrophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870184
(5Z)-3-ethyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6988233
(5E)-5-[(3-nitrophenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6303359
3-hexyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3656001
3-[(4-methylphenyl)methyl]-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2926271
10-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
CID 27429283
5-nitro-1-(2-thiophen-2-ylethyl)indole
CID 116619096
3-(3,4-dichlorophenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5169974
N-[(3-nitrophenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 929758
(5Z)-3-(2,4-dichlorophenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2296840

Frequently Asked Questions

What is the IUPAC name of 5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-bis(2-thiophen-2-ylethyl)imidazolidin-4-one?
The IUPAC name of 5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-bis(2-thiophen-2-ylethyl)imidazolidin-4-one (CID 78126578) is 5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-bis(2-thiophen-2-ylethyl)imidazolidin-4-one.
What is the SMILES notation for 5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-bis(2-thiophen-2-ylethyl)imidazolidin-4-one?
The canonical SMILES for 5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-bis(2-thiophen-2-ylethyl)imidazolidin-4-one is O=C1C(=Cc2cccc([N+](=O)[O-])c2)N(CCc2cccs2)C(=S)N1CCc1cccs1.
What is the InChIKey of 5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-bis(2-thiophen-2-ylethyl)imidazolidin-4-one?
The InChIKey is GNQQBAGTUHXLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S3/c26-21-20(15-16-4-1-5-17(14-16)25(27)28)23(10-8-18-6-2-12-30-18)22(29)24(21)11-9-19-7-3-13-31-19/h1-7,12-15H,8-11H2.
What are the key properties of 5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-bis(2-thiophen-2-ylethyl)imidazolidin-4-one?
5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-bis(2-thiophen-2-ylethyl)imidazolidin-4-one has a molecular weight of 469.61 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-bis(2-thiophen-2-ylethyl)imidazolidin-4-one is sourced from PubChem (CID 78126578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).