methyl 2-(2-chlorophenyl)-2-[4-(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)piperazin-1-yl]acetate

C23H23ClN4O3S — CID 55491513

IUPACmethyl 2-(2-chlorophenyl)-2-[4-(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)piperazin-1-yl]acetate
SMILESCOC(=O)C(c1ccccc1Cl)N1CCN(C(=O)c2c[nH]c(=S)n2-c2ccccc2)CC1
InChIInChI=1S/C23H23ClN4O3S/c1-31-22(30)20(17-9-5-6-10-18(17)24)26-11-13-27(14-12-26)21(29)19-15-25-23(32)28(19)16-7-3-2-4-8-16/h2-10,15,20H,11-14H2,1H3,(H,25,32)
InChIKeyGLUFXOFXCFQDFH-UHFFFAOYSA-N
MW470.98 g/mol
LogP3.86
Rot. Bonds5

About methyl 2-(2-chlorophenyl)-2-[4-(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)piperazin-1-yl]acetate

methyl 2-(2-chlorophenyl)-2-[4-(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)piperazin-1-yl]acetate (PubChem CID 55491513) has the molecular formula C23H23ClN4O3S and a molecular weight of 470.98 g/mol. Its IUPAC name is methyl 2-(2-chlorophenyl)-2-[4-(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(2-chlorophenyl)-2-[4-(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)piperazin-1-yl]acetate
PubChem CID55491513
Molecular FormulaC23H23ClN4O3S
Molecular Weight470.98 g/mol
Exact Mass470.12
IUPAC Namemethyl 2-(2-chlorophenyl)-2-[4-(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)piperazin-1-yl]acetate
SMILESCOC(=O)C(c1ccccc1Cl)N1CCN(C(=O)c2c[nH]c(=S)n2-c2ccccc2)CC1
InChIInChI=1S/C23H23ClN4O3S/c1-31-22(30)20(17-9-5-6-10-18(17)24)26-11-13-27(14-12-26)21(29)19-15-25-23(32)28(19)16-7-3-2-4-8-16/h2-10,15,20H,11-14H2,1H3,(H,25,32)
InChIKeyGLUFXOFXCFQDFH-UHFFFAOYSA-N
XLogP3.86
TPSA70.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.98
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

azepan-1-yl-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
CID 18108153
(4-phenylpiperazin-1-yl)-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
CID 46652337
methyl (2S)-2-(2-chlorophenyl)-2-[4-(3-phenylpropanoyl)piperazin-1-yl]acetate
CID 25471955
methyl (2R)-2-(2-chlorophenyl)-2-[4-(2-methyl-1,3-dioxoisoindole-5-carbonyl)piperazin-1-yl]acetate
CID 51929508
methyl 2-[4-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate
CID 55532998
methyl 2-(2-chlorophenyl)-2-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetate
CID 55677913
methyl 2-(2-chlorophenyl)-2-[4-(3-ethoxy-4-methoxybenzoyl)piperazin-1-yl]acetate
CID 46553316
methyl (2S)-2-[4-[(2S)-2-acetamido-3-methylbutanoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate
CID 37140293
methyl (2S)-2-[4-[(2S)-2-[(2-chlorobenzoyl)amino]propanoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate
CID 31882195
[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
CID 17485339
methyl 2-(2-chlorophenyl)-2-[4-(5-ethyl-4-methylthiophene-2-carbonyl)piperazin-1-yl]acetate
CID 55492463
methyl 2-(2-chlorophenyl)-2-(4-sulfanylpiperidin-1-yl)acetate;hydrochloride
CID 23000853

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chlorophenyl)-2-[4-(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)piperazin-1-yl]acetate?
The IUPAC name of methyl 2-(2-chlorophenyl)-2-[4-(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)piperazin-1-yl]acetate (CID 55491513) is methyl 2-(2-chlorophenyl)-2-[4-(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-(2-chlorophenyl)-2-[4-(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-(2-chlorophenyl)-2-[4-(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)piperazin-1-yl]acetate is COC(=O)C(c1ccccc1Cl)N1CCN(C(=O)c2c[nH]c(=S)n2-c2ccccc2)CC1.
What is the InChIKey of methyl 2-(2-chlorophenyl)-2-[4-(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)piperazin-1-yl]acetate?
The InChIKey is GLUFXOFXCFQDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O3S/c1-31-22(30)20(17-9-5-6-10-18(17)24)26-11-13-27(14-12-26)21(29)19-15-25-23(32)28(19)16-7-3-2-4-8-16/h2-10,15,20H,11-14H2,1H3,(H,25,32).
What are the key properties of methyl 2-(2-chlorophenyl)-2-[4-(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)piperazin-1-yl]acetate?
methyl 2-(2-chlorophenyl)-2-[4-(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)piperazin-1-yl]acetate has a molecular weight of 470.98 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chlorophenyl)-2-[4-(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)piperazin-1-yl]acetate is sourced from PubChem (CID 55491513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).