5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one

C19H16ClN3O4S — CID 1286173

IUPAC5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)C(=Cc2ccc(OCc3cccc([N+](=O)[O-])c3)c(Cl)c2)NC1=S
InChIInChI=1S/C19H16ClN3O4S/c1-2-22-18(24)16(21-19(22)28)10-12-6-7-17(15(20)9-12)27-11-13-4-3-5-14(8-13)23(25)26/h3-10H,2,11H2,1H3,(H,21,28)
InChIKeyCDIWVJLLCWGESU-UHFFFAOYSA-N
MW417.87 g/mol
LogP3.90
Rot. Bonds6

About 5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one

5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 1286173) has the molecular formula C19H16ClN3O4S and a molecular weight of 417.87 g/mol. Its IUPAC name is 5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
PubChem CID1286173
Molecular FormulaC19H16ClN3O4S
Molecular Weight417.87 g/mol
Exact Mass417.06
IUPAC Name5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)C(=Cc2ccc(OCc3cccc([N+](=O)[O-])c3)c(Cl)c2)NC1=S
InChIInChI=1S/C19H16ClN3O4S/c1-2-22-18(24)16(21-19(22)28)10-12-6-7-17(15(20)9-12)27-11-13-4-3-5-14(8-13)23(25)26/h3-10H,2,11H2,1H3,(H,21,28)
InChIKeyCDIWVJLLCWGESU-UHFFFAOYSA-N
XLogP3.90
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 53.90
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

5-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 1285391
5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 1331189
4-[[2-chloro-4-[(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 1330051
2-[[2-chloro-4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 126013438
(5E)-5-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547155
(5Z)-5-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 126089154
(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 126095507
(5E)-5-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 19288010
3-butyl-5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2928096
(5E)-5-[[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 19545315
(5E)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 126235263
(5E)-5-[[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 19545415

Frequently Asked Questions

What is the IUPAC name of 5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one (CID 1286173) is 5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one is CCN1C(=O)C(=Cc2ccc(OCc3cccc([N+](=O)[O-])c3)c(Cl)c2)NC1=S.
What is the InChIKey of 5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is CDIWVJLLCWGESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O4S/c1-2-22-18(24)16(21-19(22)28)10-12-6-7-17(15(20)9-12)27-11-13-4-3-5-14(8-13)23(25)26/h3-10H,2,11H2,1H3,(H,21,28).
What are the key properties of 5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 417.87 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 1286173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).