(5Z)-1,3-dimethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

C16H13N3O4S — CID 126045189

IUPAC(5Z)-1,3-dimethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)N(C)C1=S
InChIInChI=1S/C16H13N3O4S/c1-17-13(15(20)18(2)16(17)24)9-12-7-8-14(23-12)10-3-5-11(6-4-10)19(21)22/h3-9H,1-2H3/b13-9-
InChIKeyFNDMCADQNQVZSI-LCYFTJDESA-N
MW343.36 g/mol
LogP2.88
Rot. Bonds3

About (5Z)-1,3-dimethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5Z)-1,3-dimethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 126045189) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is (5Z)-1,3-dimethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-1,3-dimethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID126045189
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Name(5Z)-1,3-dimethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)N(C)C1=S
InChIInChI=1S/C16H13N3O4S/c1-17-13(15(20)18(2)16(17)24)9-12-7-8-14(23-12)10-3-5-11(6-4-10)19(21)22/h3-9H,1-2H3/b13-9-
InChIKeyFNDMCADQNQVZSI-LCYFTJDESA-N
XLogP2.88
TPSA79.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.88
H-Bond Donors ≤ 50
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

(5E)-3-tert-butyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6136460
1,4-dimethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 1135088
(5Z)-3-(4-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
CID 6531346
(5E)-3-(4-chlorophenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50871981
potassium 3-[5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 171145396
(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 2180986
(5Z)-1-(2-chlorophenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126239414
(5Z)-3-(4-methylpiperazin-1-yl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6531352
(5Z)-1,3-dimethyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2180842
(5E)-1-(2-methoxyethyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 73254326
3-(4-ethylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514752
(5Z)-3-(4-methoxyphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 5433663

Frequently Asked Questions

What is the IUPAC name of (5Z)-1,3-dimethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-1,3-dimethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 126045189) is (5Z)-1,3-dimethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-1,3-dimethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-1,3-dimethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is CN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)N(C)C1=S.
What is the InChIKey of (5Z)-1,3-dimethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is FNDMCADQNQVZSI-LCYFTJDESA-N. The full InChI is InChI=1S/C16H13N3O4S/c1-17-13(15(20)18(2)16(17)24)9-12-7-8-14(23-12)10-3-5-11(6-4-10)19(21)22/h3-9H,1-2H3/b13-9-.
What are the key properties of (5Z)-1,3-dimethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-1,3-dimethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 343.36 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1,3-dimethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126045189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).