methyl 3-(2-sulfanylidene-1H-imidazol-3-yl)benzoate

C11H10N2O2S — CID 155977251

IUPACmethyl 3-(2-sulfanylidene-1H-imidazol-3-yl)benzoate
SMILESCOC(=O)c1cccc(-n2cc[nH]c2=S)c1
InChIInChI=1S/C11H10N2O2S/c1-15-10(14)8-3-2-4-9(7-8)13-6-5-12-11(13)16/h2-7H,1H3,(H,12,16)
InChIKeyQRRPLJKUPDMUMD-UHFFFAOYSA-N
MW234.28 g/mol
LogP2.32
Rot. Bonds2

About methyl 3-(2-sulfanylidene-1H-imidazol-3-yl)benzoate

methyl 3-(2-sulfanylidene-1H-imidazol-3-yl)benzoate (PubChem CID 155977251) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is methyl 3-(2-sulfanylidene-1H-imidazol-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(2-sulfanylidene-1H-imidazol-3-yl)benzoate
PubChem CID155977251
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Namemethyl 3-(2-sulfanylidene-1H-imidazol-3-yl)benzoate
SMILESCOC(=O)c1cccc(-n2cc[nH]c2=S)c1
InChIInChI=1S/C11H10N2O2S/c1-15-10(14)8-3-2-4-9(7-8)13-6-5-12-11(13)16/h2-7H,1H3,(H,12,16)
InChIKeyQRRPLJKUPDMUMD-UHFFFAOYSA-N
XLogP2.32
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-oxo-1H-imidazol-3-yl)benzoate
CID 172993340
methyl 4-(2-sulfanylidene-1H-imidazol-3-yl)benzoate
CID 86138237
methyl 2-ethyl-4-methyl-5-[[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 46411664
methyl 3-(2-bromoimidazol-1-yl)benzoate
CID 172993276
methyl 3-(3,4,5-trimethylpyrazol-1-yl)benzoate
CID 50888948
methyl 3-(4,5-dimethylimidazol-1-yl)benzoate
CID 71378704
methyl 3-(2-methylsulfanylimidazol-1-yl)benzoate
CID 155977147
CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 3-(1-phenylpyrrol-2-yl)benzoate
CID 132547671
methyl 3-(3,6-dihydro-2H-pyridin-1-yl)benzoate
CID 91586710
methyl 3-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)benzoate
CID 91313197

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-sulfanylidene-1H-imidazol-3-yl)benzoate?
The IUPAC name of methyl 3-(2-sulfanylidene-1H-imidazol-3-yl)benzoate (CID 155977251) is methyl 3-(2-sulfanylidene-1H-imidazol-3-yl)benzoate.
What is the SMILES notation for methyl 3-(2-sulfanylidene-1H-imidazol-3-yl)benzoate?
The canonical SMILES for methyl 3-(2-sulfanylidene-1H-imidazol-3-yl)benzoate is COC(=O)c1cccc(-n2cc[nH]c2=S)c1.
What is the InChIKey of methyl 3-(2-sulfanylidene-1H-imidazol-3-yl)benzoate?
The InChIKey is QRRPLJKUPDMUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S/c1-15-10(14)8-3-2-4-9(7-8)13-6-5-12-11(13)16/h2-7H,1H3,(H,12,16).
What are the key properties of methyl 3-(2-sulfanylidene-1H-imidazol-3-yl)benzoate?
methyl 3-(2-sulfanylidene-1H-imidazol-3-yl)benzoate has a molecular weight of 234.28 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-sulfanylidene-1H-imidazol-3-yl)benzoate is sourced from PubChem (CID 155977251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).