(5E)-3-(2-ethoxyphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

C22H18N4O4S — CID 19546693

IUPAC(5E)-3-(2-ethoxyphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccccc1N1C(=O)/C(=C\c2cccn2-c2ccc([N+](=O)[O-])cc2)NC1=S
InChIInChI=1S/C22H18N4O4S/c1-2-30-20-8-4-3-7-19(20)25-21(27)18(23-22(25)31)14-17-6-5-13-24(17)15-9-11-16(12-10-15)26(28)29/h3-14H,2H2,1H3,(H,23,31)/b18-14+
InChIKeyFBQROTAUYABQRS-NBVRZTHBSA-N
MW434.48 g/mol
LogP4.05
Rot. Bonds6

About (5E)-3-(2-ethoxyphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-3-(2-ethoxyphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 19546693) has the molecular formula C22H18N4O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is (5E)-3-(2-ethoxyphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(2-ethoxyphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID19546693
Molecular FormulaC22H18N4O4S
Molecular Weight434.48 g/mol
Exact Mass434.10
IUPAC Name(5E)-3-(2-ethoxyphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccccc1N1C(=O)/C(=C\c2cccn2-c2ccc([N+](=O)[O-])cc2)NC1=S
InChIInChI=1S/C22H18N4O4S/c1-2-30-20-8-4-3-7-19(20)25-21(27)18(23-22(25)31)14-17-6-5-13-24(17)15-9-11-16(12-10-15)26(28)29/h3-14H,2H2,1H3,(H,23,31)/b18-14+
InChIKeyFBQROTAUYABQRS-NBVRZTHBSA-N
XLogP4.05
TPSA89.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 54.05
H-Bond Donors ≤ 51
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)-1-(2-ethoxyphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126251486
(5E)-3-(2-ethoxyphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19546569
(5E)-5-[(4-tert-butylphenyl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546723
(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126113773
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546578
(5E)-5-[(3-chlorophenyl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546727
(5E)-1-(4-methoxyphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126021626
(5E)-5-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546659
(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546667
(5E)-5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126174051
(5E)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126236252
(5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546537

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(2-ethoxyphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-(2-ethoxyphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 19546693) is (5E)-3-(2-ethoxyphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-(2-ethoxyphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-(2-ethoxyphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is CCOc1ccccc1N1C(=O)/C(=C\c2cccn2-c2ccc([N+](=O)[O-])cc2)NC1=S.
What is the InChIKey of (5E)-3-(2-ethoxyphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is FBQROTAUYABQRS-NBVRZTHBSA-N. The full InChI is InChI=1S/C22H18N4O4S/c1-2-30-20-8-4-3-7-19(20)25-21(27)18(23-22(25)31)14-17-6-5-13-24(17)15-9-11-16(12-10-15)26(28)29/h3-14H,2H2,1H3,(H,23,31)/b18-14+.
What are the key properties of (5E)-3-(2-ethoxyphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-3-(2-ethoxyphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 434.48 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(2-ethoxyphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19546693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).