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

C17H12Cl2N2OS — CID 29108764

IUPAC(5E)-3-(4-chloro-2-methylphenyl)-5-[(4-chlorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1cc(Cl)ccc1N1C(=O)/C(=C\c2ccc(Cl)cc2)NC1=S
InChIInChI=1S/C17H12Cl2N2OS/c1-10-8-13(19)6-7-15(10)21-16(22)14(20-17(21)23)9-11-2-4-12(18)5-3-11/h2-9H,1H3,(H,20,23)/b14-9+
InChIKeyDFNIHONRGVJFMN-NTEUORMPSA-N
MW363.27 g/mol
LogP4.56
Rot. Bonds2

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

(5E)-3-(4-chloro-2-methylphenyl)-5-[(4-chlorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 29108764) has the molecular formula C17H12Cl2N2OS and a molecular weight of 363.27 g/mol. Its IUPAC name is (5E)-3-(4-chloro-2-methylphenyl)-5-[(4-chlorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(4-chloro-2-methylphenyl)-5-[(4-chlorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID29108764
Molecular FormulaC17H12Cl2N2OS
Molecular Weight363.27 g/mol
Exact Mass362.00
IUPAC Name(5E)-3-(4-chloro-2-methylphenyl)-5-[(4-chlorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1cc(Cl)ccc1N1C(=O)/C(=C\c2ccc(Cl)cc2)NC1=S
InChIInChI=1S/C17H12Cl2N2OS/c1-10-8-13(19)6-7-15(10)21-16(22)14(20-17(21)23)9-11-2-4-12(18)5-3-11/h2-9H,1H3,(H,20,23)/b14-9+
InChIKeyDFNIHONRGVJFMN-NTEUORMPSA-N
XLogP4.56
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.27
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(5Z)-3-(4-chloro-2-methylphenyl)-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 9342719
(5Z)-3-(4-chloro-2-methylphenyl)-5-[(3,5-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 9342775
(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-(4-chloro-2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 29108775
(5Z)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-(4-chloro-2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 29108792
(5Z)-3-(4-chloro-2-methylphenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 9342755
(5E)-3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 1487296
2-[4-[(Z)-[1-(4-chloro-2-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetonitrile
CID 9342749
(5Z)-3-(2-methylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6446511
(5Z)-3-(2-chlorophenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6447407
(5E)-5-[(4-tert-butylphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19548068
(5Z)-5-[(3-chlorophenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 6434612
(5Z)-5-[(3,4-difluorophenyl)methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 26494839

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(4-chloro-2-methylphenyl)-5-[(4-chlorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-(4-chloro-2-methylphenyl)-5-[(4-chlorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 29108764) is (5E)-3-(4-chloro-2-methylphenyl)-5-[(4-chlorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-(4-chloro-2-methylphenyl)-5-[(4-chlorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-(4-chloro-2-methylphenyl)-5-[(4-chlorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is Cc1cc(Cl)ccc1N1C(=O)/C(=C\c2ccc(Cl)cc2)NC1=S.
What is the InChIKey of (5E)-3-(4-chloro-2-methylphenyl)-5-[(4-chlorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is DFNIHONRGVJFMN-NTEUORMPSA-N. The full InChI is InChI=1S/C17H12Cl2N2OS/c1-10-8-13(19)6-7-15(10)21-16(22)14(20-17(21)23)9-11-2-4-12(18)5-3-11/h2-9H,1H3,(H,20,23)/b14-9+.
What are the key properties of (5E)-3-(4-chloro-2-methylphenyl)-5-[(4-chlorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-3-(4-chloro-2-methylphenyl)-5-[(4-chlorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 363.27 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(4-chloro-2-methylphenyl)-5-[(4-chlorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 29108764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).