methyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)propanoate

C11H12N2O2S — CID 61499556

IUPACmethyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)propanoate
SMILESCOC(=O)C(C)n1c(=S)[nH]c2ccccc21
InChIInChI=1S/C11H12N2O2S/c1-7(10(14)15-2)13-9-6-4-3-5-8(9)12-11(13)16/h3-7H,1-2H3,(H,12,16)
InChIKeyAGPPRJJAWZJWAY-UHFFFAOYSA-N
MW236.30 g/mol
LogP2.43
Rot. Bonds2

About methyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)propanoate

methyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)propanoate (PubChem CID 61499556) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is methyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)propanoate
PubChem CID61499556
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Namemethyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)propanoate
SMILESCOC(=O)C(C)n1c(=S)[nH]c2ccccc21
InChIInChI=1S/C11H12N2O2S/c1-7(10(14)15-2)13-9-6-4-3-5-8(9)12-11(13)16/h3-7H,1-2H3,(H,12,16)
InChIKeyAGPPRJJAWZJWAY-UHFFFAOYSA-N
XLogP2.43
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)propanoate?
The IUPAC name of methyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)propanoate (CID 61499556) is methyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)propanoate.
What is the SMILES notation for methyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)propanoate?
The canonical SMILES for methyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)propanoate is COC(=O)C(C)n1c(=S)[nH]c2ccccc21.
What is the InChIKey of methyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)propanoate?
The InChIKey is AGPPRJJAWZJWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-7(10(14)15-2)13-9-6-4-3-5-8(9)12-11(13)16/h3-7H,1-2H3,(H,12,16).
What are the key properties of methyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)propanoate?
methyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)propanoate has a molecular weight of 236.30 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)propanoate is sourced from PubChem (CID 61499556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).