methyl (Z)-2-cyano-3-(2-sulfanylidene-3H-benzimidazol-1-yl)prop-2-enoate

C12H9N3O2S — CID 21148683

IUPACmethyl (Z)-2-cyano-3-(2-sulfanylidene-3H-benzimidazol-1-yl)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C\n1c(=S)[nH]c2ccccc21
InChIInChI=1S/C12H9N3O2S/c1-17-11(16)8(6-13)7-15-10-5-3-2-4-9(10)14-12(15)18/h2-5,7H,1H3,(H,14,18)/b8-7-
InChIKeyPVXJDFNXTIWHBW-FPLPWBNLSA-N
MW259.29 g/mol
LogP2.24
Rot. Bonds2

About methyl (Z)-2-cyano-3-(2-sulfanylidene-3H-benzimidazol-1-yl)prop-2-enoate

methyl (Z)-2-cyano-3-(2-sulfanylidene-3H-benzimidazol-1-yl)prop-2-enoate (PubChem CID 21148683) has the molecular formula C12H9N3O2S and a molecular weight of 259.29 g/mol. Its IUPAC name is methyl (Z)-2-cyano-3-(2-sulfanylidene-3H-benzimidazol-1-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-cyano-3-(2-sulfanylidene-3H-benzimidazol-1-yl)prop-2-enoate
PubChem CID21148683
Molecular FormulaC12H9N3O2S
Molecular Weight259.29 g/mol
Exact Mass259.04
IUPAC Namemethyl (Z)-2-cyano-3-(2-sulfanylidene-3H-benzimidazol-1-yl)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C\n1c(=S)[nH]c2ccccc21
InChIInChI=1S/C12H9N3O2S/c1-17-11(16)8(6-13)7-15-10-5-3-2-4-9(10)14-12(15)18/h2-5,7H,1H3,(H,14,18)/b8-7-
InChIKeyPVXJDFNXTIWHBW-FPLPWBNLSA-N
XLogP2.24
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-cyano-3-(2-sulfanylidene-3H-benzimidazol-1-yl)prop-2-enoate?
The IUPAC name of methyl (Z)-2-cyano-3-(2-sulfanylidene-3H-benzimidazol-1-yl)prop-2-enoate (CID 21148683) is methyl (Z)-2-cyano-3-(2-sulfanylidene-3H-benzimidazol-1-yl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-cyano-3-(2-sulfanylidene-3H-benzimidazol-1-yl)prop-2-enoate?
The canonical SMILES for methyl (Z)-2-cyano-3-(2-sulfanylidene-3H-benzimidazol-1-yl)prop-2-enoate is COC(=O)/C(C#N)=C\n1c(=S)[nH]c2ccccc21.
What is the InChIKey of methyl (Z)-2-cyano-3-(2-sulfanylidene-3H-benzimidazol-1-yl)prop-2-enoate?
The InChIKey is PVXJDFNXTIWHBW-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H9N3O2S/c1-17-11(16)8(6-13)7-15-10-5-3-2-4-9(10)14-12(15)18/h2-5,7H,1H3,(H,14,18)/b8-7-.
What are the key properties of methyl (Z)-2-cyano-3-(2-sulfanylidene-3H-benzimidazol-1-yl)prop-2-enoate?
methyl (Z)-2-cyano-3-(2-sulfanylidene-3H-benzimidazol-1-yl)prop-2-enoate has a molecular weight of 259.29 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-cyano-3-(2-sulfanylidene-3H-benzimidazol-1-yl)prop-2-enoate is sourced from PubChem (CID 21148683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).