(2S,3S)-3'-oxo-3-(4-phenylphenyl)-1'-(1,3,4-thiadiazol-2-yl)spiro[1,3-dihydroindene-2,2'-aziridine]-5-carbonitrile

C25H16N4OS — CID 89152504

About (2S,3S)-3'-oxo-3-(4-phenylphenyl)-1'-(1,3,4-thiadiazol-2-yl)spiro[1,3-dihydroindene-2,2'-aziridine]-5-carbonitrile

(2S,3S)-3'-oxo-3-(4-phenylphenyl)-1'-(1,3,4-thiadiazol-2-yl)spiro[1,3-dihydroindene-2,2'-aziridine]-5-carbonitrile (PubChem CID 89152504) has the molecular formula C25H16N4OS and a molecular weight of 420.50 g/mol. Its IUPAC name is (2S,3S)-3'-oxo-3-(4-phenylphenyl)-1'-(1,3,4-thiadiazol-2-yl)spiro[1,3-dihydroindene-2,2'-aziridine]-5-carbonitrile.

Molecular Properties

• Compound Name: (2S,3S)-3'-oxo-3-(4-phenylphenyl)-1'-(1,3,4-thiadiazol-2-yl)spiro[1,3-dihydroindene-2,2'-aziridine]-5-carbonitrile
• PubChem CID: 89152504
• Molecular Formula: C25H16N4OS
• Molecular Weight: 420.50 g/mol
• Exact Mass: 420.10
• IUPAC Name: (2S,3S)-3'-oxo-3-(4-phenylphenyl)-1'-(1,3,4-thiadiazol-2-yl)spiro[1,3-dihydroindene-2,2'-aziridine]-5-carbonitrile
• SMILES: N#Cc1ccc2c(c1)[C@H](c1ccc(-c3ccccc3)cc1)[C@@]1(C2)C(=O)N1c1nncs1
• InChI: InChI=1S/C25H16N4OS/c26-14-16-6-7-20-13-25(23(30)29(25)24-28-27-15-31-24)22(21(20)12-16)19-10-8-18(9-11-19)17-4-2-1-3-5-17/h1-12,15,22H,13H2/t22-,25-,29?/m0/s1
• InChIKey: TXDPPXKJVLTONK-NCEPMUHYSA-N
• XLogP: 4.55
• TPSA: 69.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.50
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3'-oxo-3-(4-phenylphenyl)-1'-(1,3,4-thiadiazol-2-yl)spiro[1,3-dihydroindene-2,2'-aziridine]-5-carbonitrile?

The IUPAC name of (2S,3S)-3'-oxo-3-(4-phenylphenyl)-1'-(1,3,4-thiadiazol-2-yl)spiro[1,3-dihydroindene-2,2'-aziridine]-5-carbonitrile (CID 89152504) is (2S,3S)-3'-oxo-3-(4-phenylphenyl)-1'-(1,3,4-thiadiazol-2-yl)spiro[1,3-dihydroindene-2,2'-aziridine]-5-carbonitrile.

What is the SMILES notation for (2S,3S)-3'-oxo-3-(4-phenylphenyl)-1'-(1,3,4-thiadiazol-2-yl)spiro[1,3-dihydroindene-2,2'-aziridine]-5-carbonitrile?

The canonical SMILES for (2S,3S)-3'-oxo-3-(4-phenylphenyl)-1'-(1,3,4-thiadiazol-2-yl)spiro[1,3-dihydroindene-2,2'-aziridine]-5-carbonitrile is N#Cc1ccc2c(c1)[C@H](c1ccc(-c3ccccc3)cc1)[C@@]1(C2)C(=O)N1c1nncs1.

What is the InChIKey of (2S,3S)-3'-oxo-3-(4-phenylphenyl)-1'-(1,3,4-thiadiazol-2-yl)spiro[1,3-dihydroindene-2,2'-aziridine]-5-carbonitrile?

The InChIKey is TXDPPXKJVLTONK-NCEPMUHYSA-N. The full InChI is InChI=1S/C25H16N4OS/c26-14-16-6-7-20-13-25(23(30)29(25)24-28-27-15-31-24)22(21(20)12-16)19-10-8-18(9-11-19)17-4-2-1-3-5-17/h1-12,15,22H,13H2/t22-,25-,29?/m0/s1.

What are the key properties of (2S,3S)-3'-oxo-3-(4-phenylphenyl)-1'-(1,3,4-thiadiazol-2-yl)spiro[1,3-dihydroindene-2,2'-aziridine]-5-carbonitrile?

(2S,3S)-3'-oxo-3-(4-phenylphenyl)-1'-(1,3,4-thiadiazol-2-yl)spiro[1,3-dihydroindene-2,2'-aziridine]-5-carbonitrile has a molecular weight of 420.50 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3'-oxo-3-(4-phenylphenyl)-1'-(1,3,4-thiadiazol-2-yl)spiro[1,3-dihydroindene-2,2'-aziridine]-5-carbonitrile is sourced from PubChem (CID 89152504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).