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

C19H17ClN2O3S2 — CID 71958287

IUPAC3-(4-chloro-2-methylphenyl)-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1cc(Cl)ccc1N1C(=O)C(=Cc2ccc(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
InChIKeyBMDANIFRQQEZGT-UHFFFAOYSA-N
MW420.94 g/mol
LogP3.66
Rot. Bonds3

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

3-(4-chloro-2-methylphenyl)-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 71958287) has the molecular formula C19H17ClN2O3S2 and a molecular weight of 420.94 g/mol. Its IUPAC name is 3-(4-chloro-2-methylphenyl)-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-(4-chloro-2-methylphenyl)-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID71958287
Molecular FormulaC19H17ClN2O3S2
Molecular Weight420.94 g/mol
Exact Mass420.04
IUPAC Name3-(4-chloro-2-methylphenyl)-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1cc(Cl)ccc1N1C(=O)C(=Cc2ccc(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
InChIKeyBMDANIFRQQEZGT-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methylphenyl)-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-(4-chloro-2-methylphenyl)-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 71958287) is 3-(4-chloro-2-methylphenyl)-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-(4-chloro-2-methylphenyl)-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-(4-chloro-2-methylphenyl)-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is Cc1cc(Cl)ccc1N1C(=O)C(=Cc2ccc(S(C)(=O)=O)cc2)N(C)C1=S.
What is the InChIKey of 3-(4-chloro-2-methylphenyl)-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is BMDANIFRQQEZGT-UHFFFAOYSA-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.
What are the key properties of 3-(4-chloro-2-methylphenyl)-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
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 3-(4-chloro-2-methylphenyl)-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 71958287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).