(5E)-5-[[5-[(2-nitrophenoxy)methyl]furan-2-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one

C20H19N3O6S — CID 19546188

IUPAC(5E)-5-[[5-[(2-nitrophenoxy)methyl]furan-2-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C\c2ccc(COc3ccccc3[N+](=O)[O-])o2)NC(=S)N1CC1CCCO1
InChIInChI=1S/C20H19N3O6S/c24-19-16(21-20(30)22(19)11-14-4-3-9-27-14)10-13-7-8-15(29-13)12-28-18-6-2-1-5-17(18)23(25)26/h1-2,5-8,10,14H,3-4,9,11-12H2,(H,21,30)/b16-10+
InChIKeyNUZAEMSGPKEETO-MHWRWJLKSA-N
MW429.45 g/mol
LogP3.00
Rot. Bonds7

About (5E)-5-[[5-[(2-nitrophenoxy)methyl]furan-2-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[5-[(2-nitrophenoxy)methyl]furan-2-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19546188) has the molecular formula C20H19N3O6S and a molecular weight of 429.45 g/mol. Its IUPAC name is (5E)-5-[[5-[(2-nitrophenoxy)methyl]furan-2-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[5-[(2-nitrophenoxy)methyl]furan-2-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID19546188
Molecular FormulaC20H19N3O6S
Molecular Weight429.45 g/mol
Exact Mass429.10
IUPAC Name(5E)-5-[[5-[(2-nitrophenoxy)methyl]furan-2-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C\c2ccc(COc3ccccc3[N+](=O)[O-])o2)NC(=S)N1CC1CCCO1
InChIInChI=1S/C20H19N3O6S/c24-19-16(21-20(30)22(19)11-14-4-3-9-27-14)10-13-7-8-15(29-13)12-28-18-6-2-1-5-17(18)23(25)26/h1-2,5-8,10,14H,3-4,9,11-12H2,(H,21,30)/b16-10+
InChIKeyNUZAEMSGPKEETO-MHWRWJLKSA-N
XLogP3.00
TPSA107.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 53.00
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[5-[(4-methoxyphenoxy)methyl]furan-2-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 19546181
(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one
CID 29089617
(5E)-5-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 19546247
(5E)-5-[(2-fluorophenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 19546126
(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 19546100
(5E)-5-[(4-methylphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 19546133
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one
CID 98652750
(5Z)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 6516024
(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one
CID 838600
(5E)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one
CID 1021597
(5E)-5-[[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 19546263
(5E)-5-[[5-[(2-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 19545992

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-[(2-nitrophenoxy)methyl]furan-2-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[5-[(2-nitrophenoxy)methyl]furan-2-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one (CID 19546188) is (5E)-5-[[5-[(2-nitrophenoxy)methyl]furan-2-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[5-[(2-nitrophenoxy)methyl]furan-2-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[5-[(2-nitrophenoxy)methyl]furan-2-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one is O=C1/C(=C\c2ccc(COc3ccccc3[N+](=O)[O-])o2)NC(=S)N1CC1CCCO1.
What is the InChIKey of (5E)-5-[[5-[(2-nitrophenoxy)methyl]furan-2-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is NUZAEMSGPKEETO-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H19N3O6S/c24-19-16(21-20(30)22(19)11-14-4-3-9-27-14)10-13-7-8-15(29-13)12-28-18-6-2-1-5-17(18)23(25)26/h1-2,5-8,10,14H,3-4,9,11-12H2,(H,21,30)/b16-10+.
What are the key properties of (5E)-5-[[5-[(2-nitrophenoxy)methyl]furan-2-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[5-[(2-nitrophenoxy)methyl]furan-2-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 429.45 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-[(2-nitrophenoxy)methyl]furan-2-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19546188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).