(4Z)-2-[(2,6-dichlorophenyl)methylsulfanyl]-4-(dimethylaminomethylidene)-1H-imidazol-5-one

C13H13Cl2N3OS — CID 135504718

IUPAC(4Z)-2-[(2,6-dichlorophenyl)methylsulfanyl]-4-(dimethylaminomethylidene)-1H-imidazol-5-one
SMILESCN(C)/C=C1\N=C(SCc2c(Cl)cccc2Cl)NC1=O
InChIInChI=1S/C13H13Cl2N3OS/c1-18(2)6-11-12(19)17-13(16-11)20-7-8-9(14)4-3-5-10(8)15/h3-6H,7H2,1-2H3,(H,16,17,19)/b11-6-
InChIKeyDWMZOXWRIXFOIX-WDZFZDKYSA-N
MW330.24 g/mol
LogP3.12
Rot. Bonds3

About (4Z)-2-[(2,6-dichlorophenyl)methylsulfanyl]-4-(dimethylaminomethylidene)-1H-imidazol-5-one

(4Z)-2-[(2,6-dichlorophenyl)methylsulfanyl]-4-(dimethylaminomethylidene)-1H-imidazol-5-one (PubChem CID 135504718) has the molecular formula C13H13Cl2N3OS and a molecular weight of 330.24 g/mol. Its IUPAC name is (4Z)-2-[(2,6-dichlorophenyl)methylsulfanyl]-4-(dimethylaminomethylidene)-1H-imidazol-5-one.

Molecular Properties

Compound Name(4Z)-2-[(2,6-dichlorophenyl)methylsulfanyl]-4-(dimethylaminomethylidene)-1H-imidazol-5-one
PubChem CID135504718
Molecular FormulaC13H13Cl2N3OS
Molecular Weight330.24 g/mol
Exact Mass329.02
IUPAC Name(4Z)-2-[(2,6-dichlorophenyl)methylsulfanyl]-4-(dimethylaminomethylidene)-1H-imidazol-5-one
SMILESCN(C)/C=C1\N=C(SCc2c(Cl)cccc2Cl)NC1=O
InChIInChI=1S/C13H13Cl2N3OS/c1-18(2)6-11-12(19)17-13(16-11)20-7-8-9(14)4-3-5-10(8)15/h3-6H,7H2,1-2H3,(H,16,17,19)/b11-6-
InChIKeyDWMZOXWRIXFOIX-WDZFZDKYSA-N
XLogP3.12
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.24
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,6-dichlorophenyl)methyl]-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402775
2-[(2,4-Dichlorobenzyl)sulfanyl]-6-methyl-4-pyrimidinol
CID 135406358
2-[(2-Chlorobenzyl)thio]pyrimidin-4-ol
CID 241166
6-Amino-2-[(2,4-dichlorobenzyl)thio]pyrimidin-4-ol
CID 135406307
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
2-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
CID 240876
5-(2,6-dichlorobenzylidene)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6(5H)-one
CID 851058
2-butylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one
CID 135402773
2-[(4-Chlorobenzyl)thio]pyrimidin-4-ol
CID 241183
2-[(2-Chlorobenzyl)thio]-6-methylpyrimidin-4-ol
CID 135408536
Disubstituted aryl-Me ATX inhibitor 5
CID 1971684

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-[(2,6-dichlorophenyl)methylsulfanyl]-4-(dimethylaminomethylidene)-1H-imidazol-5-one?
The IUPAC name of (4Z)-2-[(2,6-dichlorophenyl)methylsulfanyl]-4-(dimethylaminomethylidene)-1H-imidazol-5-one (CID 135504718) is (4Z)-2-[(2,6-dichlorophenyl)methylsulfanyl]-4-(dimethylaminomethylidene)-1H-imidazol-5-one.
What is the SMILES notation for (4Z)-2-[(2,6-dichlorophenyl)methylsulfanyl]-4-(dimethylaminomethylidene)-1H-imidazol-5-one?
The canonical SMILES for (4Z)-2-[(2,6-dichlorophenyl)methylsulfanyl]-4-(dimethylaminomethylidene)-1H-imidazol-5-one is CN(C)/C=C1\N=C(SCc2c(Cl)cccc2Cl)NC1=O.
What is the InChIKey of (4Z)-2-[(2,6-dichlorophenyl)methylsulfanyl]-4-(dimethylaminomethylidene)-1H-imidazol-5-one?
The InChIKey is DWMZOXWRIXFOIX-WDZFZDKYSA-N. The full InChI is InChI=1S/C13H13Cl2N3OS/c1-18(2)6-11-12(19)17-13(16-11)20-7-8-9(14)4-3-5-10(8)15/h3-6H,7H2,1-2H3,(H,16,17,19)/b11-6-.
What are the key properties of (4Z)-2-[(2,6-dichlorophenyl)methylsulfanyl]-4-(dimethylaminomethylidene)-1H-imidazol-5-one?
(4Z)-2-[(2,6-dichlorophenyl)methylsulfanyl]-4-(dimethylaminomethylidene)-1H-imidazol-5-one has a molecular weight of 330.24 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-[(2,6-dichlorophenyl)methylsulfanyl]-4-(dimethylaminomethylidene)-1H-imidazol-5-one is sourced from PubChem (CID 135504718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).