S-(1H-benzo[f]benzimidazol-2-yl) 2-(4-nitrophenyl)ethanethioate

C19H13N3O3S — CID 126394921

IUPACS-(1H-benzo[f]benzimidazol-2-yl) 2-(4-nitrophenyl)ethanethioate
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)Sc1nc2cc3ccccc3cc2[nH]1
InChIInChI=1S/C19H13N3O3S/c23-18(9-12-5-7-15(8-6-12)22(24)25)26-19-20-16-10-13-3-1-2-4-14(13)11-17(16)21-19/h1-8,10-11H,9H2,(H,20,21)
InChIKeyCRRLZIVNZPXBAT-UHFFFAOYSA-N
MW363.40 g/mol
LogP4.49
Rot. Bonds4

About S-(1H-benzo[f]benzimidazol-2-yl) 2-(4-nitrophenyl)ethanethioate

S-(1H-benzo[f]benzimidazol-2-yl) 2-(4-nitrophenyl)ethanethioate (PubChem CID 126394921) has the molecular formula C19H13N3O3S and a molecular weight of 363.40 g/mol. Its IUPAC name is S-(1H-benzo[f]benzimidazol-2-yl) 2-(4-nitrophenyl)ethanethioate.

Molecular Properties

Compound NameS-(1H-benzo[f]benzimidazol-2-yl) 2-(4-nitrophenyl)ethanethioate
PubChem CID126394921
Molecular FormulaC19H13N3O3S
Molecular Weight363.40 g/mol
Exact Mass363.07
IUPAC NameS-(1H-benzo[f]benzimidazol-2-yl) 2-(4-nitrophenyl)ethanethioate
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)Sc1nc2cc3ccccc3cc2[nH]1
InChIInChI=1S/C19H13N3O3S/c23-18(9-12-5-7-15(8-6-12)22(24)25)26-19-20-16-10-13-3-1-2-4-14(13)11-17(16)21-19/h1-8,10-11H,9H2,(H,20,21)
InChIKeyCRRLZIVNZPXBAT-UHFFFAOYSA-N
XLogP4.49
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(1H-benzo[f]benzimidazol-2-yl) 2-(4-nitrophenyl)ethanethioate?
The IUPAC name of S-(1H-benzo[f]benzimidazol-2-yl) 2-(4-nitrophenyl)ethanethioate (CID 126394921) is S-(1H-benzo[f]benzimidazol-2-yl) 2-(4-nitrophenyl)ethanethioate.
What is the SMILES notation for S-(1H-benzo[f]benzimidazol-2-yl) 2-(4-nitrophenyl)ethanethioate?
The canonical SMILES for S-(1H-benzo[f]benzimidazol-2-yl) 2-(4-nitrophenyl)ethanethioate is O=C(Cc1ccc([N+](=O)[O-])cc1)Sc1nc2cc3ccccc3cc2[nH]1.
What is the InChIKey of S-(1H-benzo[f]benzimidazol-2-yl) 2-(4-nitrophenyl)ethanethioate?
The InChIKey is CRRLZIVNZPXBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O3S/c23-18(9-12-5-7-15(8-6-12)22(24)25)26-19-20-16-10-13-3-1-2-4-14(13)11-17(16)21-19/h1-8,10-11H,9H2,(H,20,21).
What are the key properties of S-(1H-benzo[f]benzimidazol-2-yl) 2-(4-nitrophenyl)ethanethioate?
S-(1H-benzo[f]benzimidazol-2-yl) 2-(4-nitrophenyl)ethanethioate has a molecular weight of 363.40 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1H-benzo[f]benzimidazol-2-yl) 2-(4-nitrophenyl)ethanethioate is sourced from PubChem (CID 126394921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).