5-amino-7-(4-fluorobenzoyl)-7a-(4-fluorophenyl)-1-oxo-3-sulfanylidene-7H-pyrrolo[1,2-c]imidazole-6-carbonitrile

C20H12F2N4O2S — CID 132567376

IUPAC5-amino-7-(4-fluorobenzoyl)-7a-(4-fluorophenyl)-1-oxo-3-sulfanylidene-7H-pyrrolo[1,2-c]imidazole-6-carbonitrile
SMILESN#CC1=C(N)N2C(=S)NC(=O)C2(c2ccc(F)cc2)C1C(=O)c1ccc(F)cc1
InChIInChI=1S/C20H12F2N4O2S/c21-12-5-1-10(2-6-12)16(27)15-14(9-23)17(24)26-19(29)25-18(28)20(15,26)11-3-7-13(22)8-4-11/h1-8,15H,24H2,(H,25,28,29)
InChIKeyJMEVSHWGNKDKIL-UHFFFAOYSA-N
MW410.41 g/mol
LogP2.08
Rot. Bonds3

About 5-amino-7-(4-fluorobenzoyl)-7a-(4-fluorophenyl)-1-oxo-3-sulfanylidene-7H-pyrrolo[1,2-c]imidazole-6-carbonitrile

5-amino-7-(4-fluorobenzoyl)-7a-(4-fluorophenyl)-1-oxo-3-sulfanylidene-7H-pyrrolo[1,2-c]imidazole-6-carbonitrile (PubChem CID 132567376) has the molecular formula C20H12F2N4O2S and a molecular weight of 410.41 g/mol. Its IUPAC name is 5-amino-7-(4-fluorobenzoyl)-7a-(4-fluorophenyl)-1-oxo-3-sulfanylidene-7H-pyrrolo[1,2-c]imidazole-6-carbonitrile.

Molecular Properties

Compound Name5-amino-7-(4-fluorobenzoyl)-7a-(4-fluorophenyl)-1-oxo-3-sulfanylidene-7H-pyrrolo[1,2-c]imidazole-6-carbonitrile
PubChem CID132567376
Molecular FormulaC20H12F2N4O2S
Molecular Weight410.41 g/mol
Exact Mass410.06
IUPAC Name5-amino-7-(4-fluorobenzoyl)-7a-(4-fluorophenyl)-1-oxo-3-sulfanylidene-7H-pyrrolo[1,2-c]imidazole-6-carbonitrile
SMILESN#CC1=C(N)N2C(=S)NC(=O)C2(c2ccc(F)cc2)C1C(=O)c1ccc(F)cc1
InChIInChI=1S/C20H12F2N4O2S/c21-12-5-1-10(2-6-12)16(27)15-14(9-23)17(24)26-19(29)25-18(28)20(15,26)11-3-7-13(22)8-4-11/h1-8,15H,24H2,(H,25,28,29)
InChIKeyJMEVSHWGNKDKIL-UHFFFAOYSA-N
XLogP2.08
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-7-(4-fluorobenzoyl)-7a-(4-fluorophenyl)-1-oxo-3-sulfanylidene-7H-pyrrolo[1,2-c]imidazole-6-carbonitrile?
The IUPAC name of 5-amino-7-(4-fluorobenzoyl)-7a-(4-fluorophenyl)-1-oxo-3-sulfanylidene-7H-pyrrolo[1,2-c]imidazole-6-carbonitrile (CID 132567376) is 5-amino-7-(4-fluorobenzoyl)-7a-(4-fluorophenyl)-1-oxo-3-sulfanylidene-7H-pyrrolo[1,2-c]imidazole-6-carbonitrile.
What is the SMILES notation for 5-amino-7-(4-fluorobenzoyl)-7a-(4-fluorophenyl)-1-oxo-3-sulfanylidene-7H-pyrrolo[1,2-c]imidazole-6-carbonitrile?
The canonical SMILES for 5-amino-7-(4-fluorobenzoyl)-7a-(4-fluorophenyl)-1-oxo-3-sulfanylidene-7H-pyrrolo[1,2-c]imidazole-6-carbonitrile is N#CC1=C(N)N2C(=S)NC(=O)C2(c2ccc(F)cc2)C1C(=O)c1ccc(F)cc1.
What is the InChIKey of 5-amino-7-(4-fluorobenzoyl)-7a-(4-fluorophenyl)-1-oxo-3-sulfanylidene-7H-pyrrolo[1,2-c]imidazole-6-carbonitrile?
The InChIKey is JMEVSHWGNKDKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F2N4O2S/c21-12-5-1-10(2-6-12)16(27)15-14(9-23)17(24)26-19(29)25-18(28)20(15,26)11-3-7-13(22)8-4-11/h1-8,15H,24H2,(H,25,28,29).
What are the key properties of 5-amino-7-(4-fluorobenzoyl)-7a-(4-fluorophenyl)-1-oxo-3-sulfanylidene-7H-pyrrolo[1,2-c]imidazole-6-carbonitrile?
5-amino-7-(4-fluorobenzoyl)-7a-(4-fluorophenyl)-1-oxo-3-sulfanylidene-7H-pyrrolo[1,2-c]imidazole-6-carbonitrile has a molecular weight of 410.41 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-(4-fluorobenzoyl)-7a-(4-fluorophenyl)-1-oxo-3-sulfanylidene-7H-pyrrolo[1,2-c]imidazole-6-carbonitrile is sourced from PubChem (CID 132567376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).