phenyl 2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylate

C14H10N2O2S — CID 19366594

IUPACphenyl 2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylate
SMILESO=C(Oc1ccccc1)c1ccc2[nH]c(=S)[nH]c2c1
InChIInChI=1S/C14H10N2O2S/c17-13(18-10-4-2-1-3-5-10)9-6-7-11-12(8-9)16-14(19)15-11/h1-8H,(H2,15,16,19)
InChIKeyZSKKKYHHGDANMF-UHFFFAOYSA-N
MW270.31 g/mol
LogP3.44
Rot. Bonds2

About phenyl 2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylate

phenyl 2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylate (PubChem CID 19366594) has the molecular formula C14H10N2O2S and a molecular weight of 270.31 g/mol. Its IUPAC name is phenyl 2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylate.

Molecular Properties

Compound Namephenyl 2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylate
PubChem CID19366594
Molecular FormulaC14H10N2O2S
Molecular Weight270.31 g/mol
Exact Mass270.05
IUPAC Namephenyl 2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylate
SMILESO=C(Oc1ccccc1)c1ccc2[nH]c(=S)[nH]c2c1
InChIInChI=1S/C14H10N2O2S/c17-13(18-10-4-2-1-3-5-10)9-6-7-11-12(8-9)16-14(19)15-11/h1-8H,(H2,15,16,19)
InChIKeyZSKKKYHHGDANMF-UHFFFAOYSA-N
XLogP3.44
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylate?
The IUPAC name of phenyl 2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylate (CID 19366594) is phenyl 2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylate.
What is the SMILES notation for phenyl 2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylate?
The canonical SMILES for phenyl 2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylate is O=C(Oc1ccccc1)c1ccc2[nH]c(=S)[nH]c2c1.
What is the InChIKey of phenyl 2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylate?
The InChIKey is ZSKKKYHHGDANMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2S/c17-13(18-10-4-2-1-3-5-10)9-6-7-11-12(8-9)16-14(19)15-11/h1-8H,(H2,15,16,19).
What are the key properties of phenyl 2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylate?
phenyl 2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylate has a molecular weight of 270.31 g/mol, XLogP of 3.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylate is sourced from PubChem (CID 19366594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).