7-fluoro-2-sulfanylidene-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylic acid

C10H9FN2O2S — CID 142791283

IUPAC7-fluoro-2-sulfanylidene-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylic acid
SMILESO=C(O)N1CC(=S)Nc2ccc(F)cc2C1
InChIInChI=1S/C10H9FN2O2S/c11-7-1-2-8-6(3-7)4-13(10(14)15)5-9(16)12-8/h1-3H,4-5H2,(H,12,16)(H,14,15)
InChIKeyMAPLXSHFQXSSCE-UHFFFAOYSA-N
MW240.26 g/mol
LogP2.06
Rot. Bonds

About 7-fluoro-2-sulfanylidene-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylic acid

7-fluoro-2-sulfanylidene-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylic acid (PubChem CID 142791283) has the molecular formula C10H9FN2O2S and a molecular weight of 240.26 g/mol. Its IUPAC name is 7-fluoro-2-sulfanylidene-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylic acid.

Molecular Properties

Compound Name7-fluoro-2-sulfanylidene-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylic acid
PubChem CID142791283
Molecular FormulaC10H9FN2O2S
Molecular Weight240.26 g/mol
Exact Mass240.04
IUPAC Name7-fluoro-2-sulfanylidene-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylic acid
SMILESO=C(O)N1CC(=S)Nc2ccc(F)cc2C1
InChIInChI=1S/C10H9FN2O2S/c11-7-1-2-8-6(3-7)4-13(10(14)15)5-9(16)12-8/h1-3H,4-5H2,(H,12,16)(H,14,15)
InChIKeyMAPLXSHFQXSSCE-UHFFFAOYSA-N
XLogP2.06
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 7-fluoro-2-sulfanylidene-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylic acid?
The IUPAC name of 7-fluoro-2-sulfanylidene-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylic acid (CID 142791283) is 7-fluoro-2-sulfanylidene-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylic acid.
What is the SMILES notation for 7-fluoro-2-sulfanylidene-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylic acid?
The canonical SMILES for 7-fluoro-2-sulfanylidene-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylic acid is O=C(O)N1CC(=S)Nc2ccc(F)cc2C1.
What is the InChIKey of 7-fluoro-2-sulfanylidene-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylic acid?
The InChIKey is MAPLXSHFQXSSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN2O2S/c11-7-1-2-8-6(3-7)4-13(10(14)15)5-9(16)12-8/h1-3H,4-5H2,(H,12,16)(H,14,15).
What are the key properties of 7-fluoro-2-sulfanylidene-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylic acid?
7-fluoro-2-sulfanylidene-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylic acid has a molecular weight of 240.26 g/mol, XLogP of 2.06, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-sulfanylidene-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylic acid is sourced from PubChem (CID 142791283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).