(5E)-3-benzyl-5-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-phenyl-2-sulfanylideneimidazolidin-4-one

C32H26Cl2N2O3S — CID 19581612

IUPAC(5E)-3-benzyl-5-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1cc(/C=C2\C(=O)N(Cc3ccccc3)C(=S)N2c2ccccc2)c(Cl)cc1OCc1ccccc1Cl
InChIInChI=1S/C32H26Cl2N2O3S/c1-2-38-29-18-24(27(34)19-30(29)39-21-23-13-9-10-16-26(23)33)17-28-31(37)35(20-22-11-5-3-6-12-22)32(40)36(28)25-14-7-4-8-15-25/h3-19H,2,20-21H2,1H3/b28-17+
InChIKeySQLWCVLQWRLMFW-OGLMXYFKSA-N
MW589.54 g/mol
LogP8.15
Rot. Bonds9

About (5E)-3-benzyl-5-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-phenyl-2-sulfanylideneimidazolidin-4-one

(5E)-3-benzyl-5-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-phenyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 19581612) has the molecular formula C32H26Cl2N2O3S and a molecular weight of 589.54 g/mol. Its IUPAC name is (5E)-3-benzyl-5-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-phenyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-benzyl-5-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-phenyl-2-sulfanylideneimidazolidin-4-one
PubChem CID19581612
Molecular FormulaC32H26Cl2N2O3S
Molecular Weight589.54 g/mol
Exact Mass588.10
IUPAC Name(5E)-3-benzyl-5-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1cc(/C=C2\C(=O)N(Cc3ccccc3)C(=S)N2c2ccccc2)c(Cl)cc1OCc1ccccc1Cl
InChIInChI=1S/C32H26Cl2N2O3S/c1-2-38-29-18-24(27(34)19-30(29)39-21-23-13-9-10-16-26(23)33)17-28-31(37)35(20-22-11-5-3-6-12-22)32(40)36(28)25-14-7-4-8-15-25/h3-19H,2,20-21H2,1H3/b28-17+
InChIKeySQLWCVLQWRLMFW-OGLMXYFKSA-N
XLogP8.15
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.54
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-ethoxyphenyl)-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 19582438
(5E)-3-benzyl-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]imidazolidine-2,4-dione
CID 126256401
(5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126047371
(5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126044239
5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
CID 5050972
(5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126196738
(5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126051696
2-chloro-5-ethoxy-4-phenylmethoxybenzaldehyde
CID 890667
(5Z)-5-[(2-ethoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126056705
(5E)-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-phenylimidazolidine-2,4-dione
CID 126020754
(5E)-1-(4-chlorophenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 6149520
(3Z)-3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-propylindol-2-one
CID 126124331

Frequently Asked Questions

What is the IUPAC name of (5E)-3-benzyl-5-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-phenyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-benzyl-5-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-phenyl-2-sulfanylideneimidazolidin-4-one (CID 19581612) is (5E)-3-benzyl-5-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-phenyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-benzyl-5-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-phenyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-benzyl-5-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-phenyl-2-sulfanylideneimidazolidin-4-one is CCOc1cc(/C=C2\C(=O)N(Cc3ccccc3)C(=S)N2c2ccccc2)c(Cl)cc1OCc1ccccc1Cl.
What is the InChIKey of (5E)-3-benzyl-5-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-phenyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is SQLWCVLQWRLMFW-OGLMXYFKSA-N. The full InChI is InChI=1S/C32H26Cl2N2O3S/c1-2-38-29-18-24(27(34)19-30(29)39-21-23-13-9-10-16-26(23)33)17-28-31(37)35(20-22-11-5-3-6-12-22)32(40)36(28)25-14-7-4-8-15-25/h3-19H,2,20-21H2,1H3/b28-17+.
What are the key properties of (5E)-3-benzyl-5-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-phenyl-2-sulfanylideneimidazolidin-4-one?
(5E)-3-benzyl-5-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-phenyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 589.54 g/mol, XLogP of 8.15, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-benzyl-5-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-phenyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19581612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).