methyl 5-(2-chlorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate

C11H9ClN2O2S — CID 13290682

IUPACmethyl 5-(2-chlorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate
SMILESCOC(=O)c1[nH]c(=S)[nH]c1-c1ccccc1Cl
InChIInChI=1S/C11H9ClN2O2S/c1-16-10(15)9-8(13-11(17)14-9)6-4-2-3-5-7(6)12/h2-5H,1H3,(H2,13,14,17)
InChIKeyJRYNWXOQTXJCKF-UHFFFAOYSA-N
MW268.73 g/mol
LogP3.18
Rot. Bonds2

About methyl 5-(2-chlorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate

methyl 5-(2-chlorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate (PubChem CID 13290682) has the molecular formula C11H9ClN2O2S and a molecular weight of 268.73 g/mol. Its IUPAC name is methyl 5-(2-chlorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-chlorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate
PubChem CID13290682
Molecular FormulaC11H9ClN2O2S
Molecular Weight268.73 g/mol
Exact Mass268.01
IUPAC Namemethyl 5-(2-chlorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate
SMILESCOC(=O)c1[nH]c(=S)[nH]c1-c1ccccc1Cl
InChIInChI=1S/C11H9ClN2O2S/c1-16-10(15)9-8(13-11(17)14-9)6-4-2-3-5-7(6)12/h2-5H,1H3,(H2,13,14,17)
InChIKeyJRYNWXOQTXJCKF-UHFFFAOYSA-N
XLogP3.18
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.73
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(2-fluorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate
CID 117225224
methyl 3-amino-4-(2-chlorophenyl)-1H-pyrazole-5-carboxylate
CID 82087785
methyl 5-(3-methoxyphenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate
CID 117225207
methyl 2-(2-chlorophenyl)benzoate
CID 1393589
5-(2-methylphenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid
CID 82389747
methyl 5-(2-bromophenyl)-2-oxo-1,3-dihydroimidazole-4-carboxylate
CID 117225220
methyl 2-(2-chlorophenyl)-5-ethyl-1H-imidazole-4-carboxylate
CID 43445072
dimethyl 3-(2,3-dichlorophenyl)-1H-pyrrole-2,5-dicarboxylate
CID 12832892
methyl 3-(2,3-dichlorophenyl)-6-oxo-1H-pyridine-2-carboxylate
CID 133092961
dimethyl 4-(2-chlorophenyl)-6-methylbenzene-1,3-dicarboxylate
CID 174705944
methyl 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzoate
CID 19657942
methyl 4-(2-chlorophenyl)-2-methyl-1,3-thiazole-5-carboxylate
CID 86660450

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-chlorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate?
The IUPAC name of methyl 5-(2-chlorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate (CID 13290682) is methyl 5-(2-chlorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate.
What is the SMILES notation for methyl 5-(2-chlorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate?
The canonical SMILES for methyl 5-(2-chlorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate is COC(=O)c1[nH]c(=S)[nH]c1-c1ccccc1Cl.
What is the InChIKey of methyl 5-(2-chlorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate?
The InChIKey is JRYNWXOQTXJCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2S/c1-16-10(15)9-8(13-11(17)14-9)6-4-2-3-5-7(6)12/h2-5H,1H3,(H2,13,14,17).
What are the key properties of methyl 5-(2-chlorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate?
methyl 5-(2-chlorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate has a molecular weight of 268.73 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-chlorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate is sourced from PubChem (CID 13290682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).