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

C17H12ClN3O3S — CID 24510508

IUPAC(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccccc1N1C(=O)/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)NC1=S
InChIInChI=1S/C17H12ClN3O3S/c1-10-4-2-3-5-14(10)20-16(22)13(19-17(20)25)8-11-6-7-12(18)15(9-11)21(23)24/h2-9H,1H3,(H,19,25)/b13-8+
InChIKeyBKQYCSROBVFXMM-MDWZMJQESA-N
MW373.82 g/mol
LogP3.82
Rot. Bonds3

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

(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 24510508) has the molecular formula C17H12ClN3O3S and a molecular weight of 373.82 g/mol. Its IUPAC name is (5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID24510508
Molecular FormulaC17H12ClN3O3S
Molecular Weight373.82 g/mol
Exact Mass373.03
IUPAC Name(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccccc1N1C(=O)/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)NC1=S
InChIInChI=1S/C17H12ClN3O3S/c1-10-4-2-3-5-14(10)20-16(22)13(19-17(20)25)8-11-6-7-12(18)15(9-11)21(23)24/h2-9H,1H3,(H,19,25)/b13-8+
InChIKeyBKQYCSROBVFXMM-MDWZMJQESA-N
XLogP3.82
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.82
LogP ≤ 53.82
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-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510465
(5Z)-5-[(3-chlorophenyl)methylidene]-3-(2-nitrophenyl)-2-sulfanylideneimidazolidin-4-one
CID 6434585
(5Z)-3-(2-methylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6446511
(5E)-5-[[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19548066
(5E)-5-[(4-tert-butylphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19548068
(5Z)-5-[(6-methoxynaphthalen-2-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510528
(5Z)-3-(2-chlorophenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6447407
(5E)-3-(3-ethylphenyl)-5-[(4-methyl-3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 26492936
(5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 135786723
(5E)-3-(4-chloro-2-methylphenyl)-5-[(4-chlorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 29108764
(5E)-5-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19548048
2-methoxy-4-[(Z)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-nitrophenolate
CID 2267201

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one (CID 24510508) is (5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one is Cc1ccccc1N1C(=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-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is BKQYCSROBVFXMM-MDWZMJQESA-N. The full InChI is InChI=1S/C17H12ClN3O3S/c1-10-4-2-3-5-14(10)20-16(22)13(19-17(20)25)8-11-6-7-12(18)15(9-11)21(23)24/h2-9H,1H3,(H,19,25)/b13-8+.
What are the key properties of (5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 373.82 g/mol, XLogP of 3.82, 3 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-methylphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 24510508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).