(5Z)-3-ethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

C16H13N3O4S — CID 5408379

IUPAC(5Z)-3-ethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)NC1=S
InChIInChI=1S/C16H13N3O4S/c1-2-18-15(20)13(17-16(18)24)9-12-7-8-14(23-12)10-3-5-11(6-4-10)19(21)22/h3-9H,2H2,1H3,(H,17,24)/b13-9-
InChIKeyBBAYTFXAILPRAE-LCYFTJDESA-N
MW343.36 g/mol
LogP2.93
Rot. Bonds4

About (5Z)-3-ethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5Z)-3-ethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 5408379) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is (5Z)-3-ethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-ethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID5408379
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Name(5Z)-3-ethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)NC1=S
InChIInChI=1S/C16H13N3O4S/c1-2-18-15(20)13(17-16(18)24)9-12-7-8-14(23-12)10-3-5-11(6-4-10)19(21)22/h3-9H,2H2,1H3,(H,17,24)/b13-9-
InChIKeyBBAYTFXAILPRAE-LCYFTJDESA-N
XLogP2.93
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Dantrolene
CID 6914273
1-({[5-(4-Nitrophenyl)furan-2-yl]methylidene}amino)imidazolidine-2,4-dione
CID 2952
5-{[5-(4-nitrophenyl)furan-2-yl]methylidene}-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 698872
N-[1-({[3-(dimethylamino)propyl]amino}carbonyl)-2-(5-{4-nitrophenyl}-2-furyl)vinyl]-4-methylbenzamide
CID 1719488
5-{[5-(4-Methyl-3-nitrophenyl)-2-furyl]methylene}-2,4-imidazolidinedione
CID 674860
1-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]imidazolidine-2,4-dione
CID 5378825
1-(2-furylmethyl)-5-{[5-(4-nitrophenyl)-2-furyl]methylene}-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 2190079
2-[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-propylacetamide
CID 2484938
2-[2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-nitrophenyl)-2-furanyl]methylidene]-4-oxo-3-thiazolidinyl]-N-propylacetamide
CID 2484945
N-carbamoyl-2-[2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-nitrophenyl)-2-furanyl]methylidene]-4-oxo-3-thiazolidinyl]acetamide
CID 2485364
5-[(5-{4-Nitrophenyl}-2-furyl)methylene]-2-thioxo-4-imidazolidinone
CID 5718019
5-{[5-(2,6-Dibromo-4-nitrophenyl)-2-furyl]methylene}-2-thioxo-4-imidazolidinone
CID 5725431

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-ethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-3-ethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 5408379) is (5Z)-3-ethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-3-ethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-3-ethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is CCN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)NC1=S.
What is the InChIKey of (5Z)-3-ethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is BBAYTFXAILPRAE-LCYFTJDESA-N. The full InChI is InChI=1S/C16H13N3O4S/c1-2-18-15(20)13(17-16(18)24)9-12-7-8-14(23-12)10-3-5-11(6-4-10)19(21)22/h3-9H,2H2,1H3,(H,17,24)/b13-9-.
What are the key properties of (5Z)-3-ethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-3-ethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 343.36 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-ethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 5408379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).