(5E)-3-(4-chloro-2-methylphenyl)-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

C19H17ClN2O3S2 — CID 46102277

IUPAC(5E)-3-(4-chloro-2-methylphenyl)-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1cc(Cl)ccc1N1C(=O)/C(=C\c2ccc(S(C)(=O)=O)cc2)N(C)C1=S
InChIInChI=1S/C19H17ClN2O3S2/c1-12-10-14(20)6-9-16(12)22-18(23)17(21(2)19(22)26)11-13-4-7-15(8-5-13)27(3,24)25/h4-11H,1-3H3/b17-11+
InChIKeyBMDANIFRQQEZGT-GZTJUZNOSA-N
MW420.94 g/mol
LogP3.66
Rot. Bonds3

About (5E)-3-(4-chloro-2-methylphenyl)-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-3-(4-chloro-2-methylphenyl)-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 46102277) has the molecular formula C19H17ClN2O3S2 and a molecular weight of 420.94 g/mol. Its IUPAC name is (5E)-3-(4-chloro-2-methylphenyl)-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(4-chloro-2-methylphenyl)-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID46102277
Molecular FormulaC19H17ClN2O3S2
Molecular Weight420.94 g/mol
Exact Mass420.04
IUPAC Name(5E)-3-(4-chloro-2-methylphenyl)-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1cc(Cl)ccc1N1C(=O)/C(=C\c2ccc(S(C)(=O)=O)cc2)N(C)C1=S
InChIInChI=1S/C19H17ClN2O3S2/c1-12-10-14(20)6-9-16(12)22-18(23)17(21(2)19(22)26)11-13-4-7-15(8-5-13)27(3,24)25/h4-11H,1-3H3/b17-11+
InChIKeyBMDANIFRQQEZGT-GZTJUZNOSA-N
XLogP3.66
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 53.66
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)-3-(3-Fluorophenyl)-5-[(4-methanesulfonylphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 46109369
3-(3-Fluorophenyl)-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 71958479
1-[[4-chloro-N-[(4-methylphenyl)sulfonylmethyl]anilino]methyl]pyrrolidine-2,5-dione
CID 342269
N-(4-chloro-2-methylphenyl)-4-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 999754
1-[(3-Chlorophenyl)methyl]-3-(3-methylsulfonylphenyl)imidazolidin-2-one
CID 3961619
(5S)-3-(4-chlorophenyl)-5-methyl-1-[(4-methylsulfonylphenyl)methyl]imidazolidine-2,4-dione
CID 156703236
(5E)-3-(3-chlorophenyl)-5-[(4-methylsulfanylphenyl)methylidene]imidazolidine-2,4-dione
CID 751925
(5Z)-1-methyl-5-[4-(methylsulfanyl)benzylidene]-3-phenyl-2-thioxoimidazolidin-4-one
CID 2180985
(5Z)-3-(3-chlorophenyl)-5-[(4-methylsulfanylphenyl)methylidene]imidazolidine-2,4-dione
CID 2190628
1-Methyl-5-[(4-methylsulfanylphenyl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 2933601
3-(3-Chlorophenyl)-5-[(4-methylsulfanylphenyl)methylidene]imidazolidine-2,4-dione
CID 2940177
(5Z)-3-(4-chlorophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 8427874

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(4-chloro-2-methylphenyl)-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-(4-chloro-2-methylphenyl)-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 46102277) is (5E)-3-(4-chloro-2-methylphenyl)-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-(4-chloro-2-methylphenyl)-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-(4-chloro-2-methylphenyl)-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is Cc1cc(Cl)ccc1N1C(=O)/C(=C\c2ccc(S(C)(=O)=O)cc2)N(C)C1=S.
What is the InChIKey of (5E)-3-(4-chloro-2-methylphenyl)-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is BMDANIFRQQEZGT-GZTJUZNOSA-N. The full InChI is InChI=1S/C19H17ClN2O3S2/c1-12-10-14(20)6-9-16(12)22-18(23)17(21(2)19(22)26)11-13-4-7-15(8-5-13)27(3,24)25/h4-11H,1-3H3/b17-11+.
What are the key properties of (5E)-3-(4-chloro-2-methylphenyl)-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-3-(4-chloro-2-methylphenyl)-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 420.94 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(4-chloro-2-methylphenyl)-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 46102277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).