(5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one

C22H20N4OS — CID 19547889

IUPAC(5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccccc1N1C(=O)/C(=C\c2c(C)nn(-c3ccccc3)c2C)NC1=S
InChIInChI=1S/C22H20N4OS/c1-14-9-7-8-12-20(14)25-21(27)19(23-22(25)28)13-18-15(2)24-26(16(18)3)17-10-5-4-6-11-17/h4-13H,1-3H3,(H,23,28)/b19-13+
InChIKeyASQYGKLOAJUYRE-CPNJWEJPSA-N
MW388.50 g/mol
LogP4.06
Rot. Bonds3

About (5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one

(5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19547889) has the molecular formula C22H20N4OS and a molecular weight of 388.50 g/mol. Its IUPAC name is (5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID19547889
Molecular FormulaC22H20N4OS
Molecular Weight388.50 g/mol
Exact Mass388.14
IUPAC Name(5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccccc1N1C(=O)/C(=C\c2c(C)nn(-c3ccccc3)c2C)NC1=S
InChIInChI=1S/C22H20N4OS/c1-14-9-7-8-12-20(14)25-21(27)19(23-22(25)28)13-18-15(2)24-26(16(18)3)17-10-5-4-6-11-17/h4-13H,1-3H3,(H,23,28)/b19-13+
InChIKeyASQYGKLOAJUYRE-CPNJWEJPSA-N
XLogP4.06
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 54.06
H-Bond Donors ≤ 51
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 (5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one (CID 19547889) is (5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one is Cc1ccccc1N1C(=O)/C(=C\c2c(C)nn(-c3ccccc3)c2C)NC1=S.
What is the InChIKey of (5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is ASQYGKLOAJUYRE-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H20N4OS/c1-14-9-7-8-12-20(14)25-21(27)19(23-22(25)28)13-18-15(2)24-26(16(18)3)17-10-5-4-6-11-17/h4-13H,1-3H3,(H,23,28)/b19-13+.
What are the key properties of (5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 388.50 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19547889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).