(4Z)-4-[(2-chlorophenyl)methylidene]-2-methylsulfanyl-1H-imidazol-5-one

C11H9ClN2OS — CID 135536651

IUPAC(4Z)-4-[(2-chlorophenyl)methylidene]-2-methylsulfanyl-1H-imidazol-5-one
SMILESCSC1=N/C(=C\c2ccccc2Cl)C(=O)N1
InChIInChI=1S/C11H9ClN2OS/c1-16-11-13-9(10(15)14-11)6-7-4-2-3-5-8(7)12/h2-6H,1H3,(H,13,14,15)/b9-6-
InChIKeyDRKJMQABKNJFFQ-TWGQIWQCSA-N
MW252.73 g/mol
LogP2.53
Rot. Bonds1

About (4Z)-4-[(2-chlorophenyl)methylidene]-2-methylsulfanyl-1H-imidazol-5-one

(4Z)-4-[(2-chlorophenyl)methylidene]-2-methylsulfanyl-1H-imidazol-5-one (PubChem CID 135536651) has the molecular formula C11H9ClN2OS and a molecular weight of 252.73 g/mol. Its IUPAC name is (4Z)-4-[(2-chlorophenyl)methylidene]-2-methylsulfanyl-1H-imidazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(2-chlorophenyl)methylidene]-2-methylsulfanyl-1H-imidazol-5-one
PubChem CID135536651
Molecular FormulaC11H9ClN2OS
Molecular Weight252.73 g/mol
Exact Mass252.01
IUPAC Name(4Z)-4-[(2-chlorophenyl)methylidene]-2-methylsulfanyl-1H-imidazol-5-one
SMILESCSC1=N/C(=C\c2ccccc2Cl)C(=O)N1
InChIInChI=1S/C11H9ClN2OS/c1-16-11-13-9(10(15)14-11)6-7-4-2-3-5-8(7)12/h2-6H,1H3,(H,13,14,15)/b9-6-
InChIKeyDRKJMQABKNJFFQ-TWGQIWQCSA-N
XLogP2.53
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.73
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(4-Chlorobenzyl)thio]-6-methylpyrimidin-4-ol
CID 135412226
2-[(2,4-Dichlorobenzyl)sulfanyl]-6-methyl-4-pyrimidinol
CID 135406358
4-(2-chlorobenzylidene)-1-(dimethylamino)-2-(methylthio)-4,5-dihydro-1H-imidazol-5-one
CID 6148845
2-[(2-Chlorobenzyl)thio]-6-propylpyrimidin-4-ol
CID 135412241
6-Amino-2-[(2-chlorobenzyl)sulfanyl]pyrimidin-4-ol
CID 135440578
4-[(2-chlorophenyl)methyl]-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402754
2-[(4-chlorobenzyl)thio]-6-propyl-4(3H)-pyrimidinone
CID 135431851
4-(3-chlorobenzylidene)-1-(dimethylamino)-2-(methylthio)-4,5-dihydro-1H-imidazol-5-one
CID 5919806
4-(4-chlorobenzylidene)-1-(dimethylamino)-2-(methylthio)-4,5-dihydro-1H-imidazol-5-one
CID 6090842
3-(2-chlorophenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)acrylamide
CID 897650
2-(methylsulfanyl)-6-(2,6-dichlorobenzyl)pyrimidin-4(3H)-one
CID 135402771
2-[(2-Chlorobenzyl)thio]-6-methylpyrimidin-4-ol
CID 135408536

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2-chlorophenyl)methylidene]-2-methylsulfanyl-1H-imidazol-5-one?
The IUPAC name of (4Z)-4-[(2-chlorophenyl)methylidene]-2-methylsulfanyl-1H-imidazol-5-one (CID 135536651) is (4Z)-4-[(2-chlorophenyl)methylidene]-2-methylsulfanyl-1H-imidazol-5-one.
What is the SMILES notation for (4Z)-4-[(2-chlorophenyl)methylidene]-2-methylsulfanyl-1H-imidazol-5-one?
The canonical SMILES for (4Z)-4-[(2-chlorophenyl)methylidene]-2-methylsulfanyl-1H-imidazol-5-one is CSC1=N/C(=C\c2ccccc2Cl)C(=O)N1.
What is the InChIKey of (4Z)-4-[(2-chlorophenyl)methylidene]-2-methylsulfanyl-1H-imidazol-5-one?
The InChIKey is DRKJMQABKNJFFQ-TWGQIWQCSA-N. The full InChI is InChI=1S/C11H9ClN2OS/c1-16-11-13-9(10(15)14-11)6-7-4-2-3-5-8(7)12/h2-6H,1H3,(H,13,14,15)/b9-6-.
What are the key properties of (4Z)-4-[(2-chlorophenyl)methylidene]-2-methylsulfanyl-1H-imidazol-5-one?
(4Z)-4-[(2-chlorophenyl)methylidene]-2-methylsulfanyl-1H-imidazol-5-one has a molecular weight of 252.73 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2-chlorophenyl)methylidene]-2-methylsulfanyl-1H-imidazol-5-one is sourced from PubChem (CID 135536651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).