(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one

C18H14ClN3O3S — CID 24510465

IUPAC(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCCc1ccccc1N1C(=O)/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)NC1=S
InChIInChI=1S/C18H14ClN3O3S/c1-2-12-5-3-4-6-15(12)21-17(23)14(20-18(21)26)9-11-7-8-13(19)16(10-11)22(24)25/h3-10H,2H2,1H3,(H,20,26)/b14-9+
InChIKeyCQVOVXOIYYALCE-NTEUORMPSA-N
MW387.85 g/mol
LogP4.07
Rot. Bonds4

About (5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one

(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 24510465) has the molecular formula C18H14ClN3O3S and a molecular weight of 387.85 g/mol. Its IUPAC name is (5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID24510465
Molecular FormulaC18H14ClN3O3S
Molecular Weight387.85 g/mol
Exact Mass387.04
IUPAC Name(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCCc1ccccc1N1C(=O)/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)NC1=S
InChIInChI=1S/C18H14ClN3O3S/c1-2-12-5-3-4-6-15(12)21-17(23)14(20-18(21)26)9-11-7-8-13(19)16(10-11)22(24)25/h3-10H,2H2,1H3,(H,20,26)/b14-9+
InChIKeyCQVOVXOIYYALCE-NTEUORMPSA-N
XLogP4.07
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.85
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510508
(5Z)-5-[(3-chlorophenyl)methylidene]-3-(2-nitrophenyl)-2-sulfanylideneimidazolidin-4-one
CID 6434585
(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 26502437
(5E)-3-(3-ethylphenyl)-5-[(4-methyl-3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 26492936
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510460
(5Z)-5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510486
(5E)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510479
(5Z)-3-(2-chlorophenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6447407
(5E)-5-[(3-chlorophenyl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546727
(5E)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19549177
(5E)-5-[[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546846
(5Z)-3-(3-chlorophenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6435152

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one (CID 24510465) is (5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one is CCc1ccccc1N1C(=O)/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)NC1=S.
What is the InChIKey of (5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is CQVOVXOIYYALCE-NTEUORMPSA-N. The full InChI is InChI=1S/C18H14ClN3O3S/c1-2-12-5-3-4-6-15(12)21-17(23)14(20-18(21)26)9-11-7-8-13(19)16(10-11)22(24)25/h3-10H,2H2,1H3,(H,20,26)/b14-9+.
What are the key properties of (5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 387.85 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 24510465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).