5-[(3,4-dichlorophenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one

C18H14Cl2N2O2S — CID 5112343

IUPAC5-[(3,4-dichlorophenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccc(N2C(=O)C(=Cc3ccc(Cl)c(Cl)c3)NC2=S)cc1
InChIInChI=1S/C18H14Cl2N2O2S/c1-2-24-13-6-4-12(5-7-13)22-17(23)16(21-18(22)25)10-11-3-8-14(19)15(20)9-11/h3-10H,2H2,1H3,(H,21,25)
InChIKeyCUUUTHPBULHPGI-UHFFFAOYSA-N
MW393.30 g/mol
LogP4.65
Rot. Bonds4

About 5-[(3,4-dichlorophenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one

5-[(3,4-dichlorophenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 5112343) has the molecular formula C18H14Cl2N2O2S and a molecular weight of 393.30 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID5112343
Molecular FormulaC18H14Cl2N2O2S
Molecular Weight393.30 g/mol
Exact Mass392.02
IUPAC Name5-[(3,4-dichlorophenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccc(N2C(=O)C(=Cc3ccc(Cl)c(Cl)c3)NC2=S)cc1
InChIInChI=1S/C18H14Cl2N2O2S/c1-2-24-13-6-4-12(5-7-13)22-17(23)16(21-18(22)25)10-11-3-8-14(19)15(20)9-11/h3-10H,2H2,1H3,(H,21,25)
InChIKeyCUUUTHPBULHPGI-UHFFFAOYSA-N
XLogP4.65
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.30
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(3,4-diethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 5294448
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 46246826
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-(3-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 60531301
(5E)-3-(4-ethoxyphenyl)-5-[[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547533
(5E)-3-(4-ethoxyphenyl)-5-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547458
3-(4-chlorophenyl)-5-[(2,4-diethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2904255
(5Z)-3-(4-chloro-2-methylphenyl)-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 9342719
2-[2-chloro-4-[[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
CID 1020666
(5Z)-5-[(3,4-dichlorophenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 17123867
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 76711019
(5Z)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-3-(4-propan-2-ylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510270
3-(4-ethoxyphenyl)-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 1346302

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-[(3,4-dichlorophenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one (CID 5112343) is 5-[(3,4-dichlorophenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-[(3,4-dichlorophenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one is CCOc1ccc(N2C(=O)C(=Cc3ccc(Cl)c(Cl)c3)NC2=S)cc1.
What is the InChIKey of 5-[(3,4-dichlorophenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is CUUUTHPBULHPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O2S/c1-2-24-13-6-4-12(5-7-13)22-17(23)16(21-18(22)25)10-11-3-8-14(19)15(20)9-11/h3-10H,2H2,1H3,(H,21,25).
What are the key properties of 5-[(3,4-dichlorophenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
5-[(3,4-dichlorophenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 393.30 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dichlorophenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 5112343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).