4,5-bis(4-fluorophenyl)-2-methyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide

C21H15F2NOS — CID 102134075

IUPAC4,5-bis(4-fluorophenyl)-2-methyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide
SMILESCS1(=O)=NC(c2ccc(F)cc2)=C(c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C21H15F2NOS/c1-26(25)19-5-3-2-4-18(19)20(14-6-10-16(22)11-7-14)21(24-26)15-8-12-17(23)13-9-15/h2-13H,1H3
InChIKeyCRCIJVPFVRCRFN-UHFFFAOYSA-N
MW367.42 g/mol
LogP5.35
Rot. Bonds2

About 4,5-bis(4-fluorophenyl)-2-methyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide

4,5-bis(4-fluorophenyl)-2-methyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide (PubChem CID 102134075) has the molecular formula C21H15F2NOS and a molecular weight of 367.42 g/mol. Its IUPAC name is 4,5-bis(4-fluorophenyl)-2-methyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide.

Molecular Properties

Compound Name4,5-bis(4-fluorophenyl)-2-methyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide
PubChem CID102134075
Molecular FormulaC21H15F2NOS
Molecular Weight367.42 g/mol
Exact Mass367.08
IUPAC Name4,5-bis(4-fluorophenyl)-2-methyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide
SMILESCS1(=O)=NC(c2ccc(F)cc2)=C(c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C21H15F2NOS/c1-26(25)19-5-3-2-4-18(19)20(14-6-10-16(22)11-7-14)21(24-26)15-8-12-17(23)13-9-15/h2-13H,1H3
InChIKeyCRCIJVPFVRCRFN-UHFFFAOYSA-N
XLogP5.35
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.42
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,5-bis(4-fluorophenyl)-2-methyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-fluorophenyl)-2-methyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide?
The IUPAC name of 4,5-bis(4-fluorophenyl)-2-methyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide (CID 102134075) is 4,5-bis(4-fluorophenyl)-2-methyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide.
What is the SMILES notation for 4,5-bis(4-fluorophenyl)-2-methyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide?
The canonical SMILES for 4,5-bis(4-fluorophenyl)-2-methyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide is CS1(=O)=NC(c2ccc(F)cc2)=C(c2ccc(F)cc2)c2ccccc21.
What is the InChIKey of 4,5-bis(4-fluorophenyl)-2-methyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide?
The InChIKey is CRCIJVPFVRCRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2NOS/c1-26(25)19-5-3-2-4-18(19)20(14-6-10-16(22)11-7-14)21(24-26)15-8-12-17(23)13-9-15/h2-13H,1H3.
What are the key properties of 4,5-bis(4-fluorophenyl)-2-methyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide?
4,5-bis(4-fluorophenyl)-2-methyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide has a molecular weight of 367.42 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-fluorophenyl)-2-methyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide is sourced from PubChem (CID 102134075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).