(5R,7E)-2-acetyl-7-benzylidene-4-(4-chlorophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one

C25H18ClN3O2S2 — CID 42545250

About (5R,7E)-2-acetyl-7-benzylidene-4-(4-chlorophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one

(5R,7E)-2-acetyl-7-benzylidene-4-(4-chlorophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one (PubChem CID 42545250) has the molecular formula C25H18ClN3O2S2 and a molecular weight of 492.03 g/mol. Its IUPAC name is (5R,7E)-2-acetyl-7-benzylidene-4-(4-chlorophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one.

Molecular Properties

• Compound Name: (5R,7E)-2-acetyl-7-benzylidene-4-(4-chlorophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one
• PubChem CID: 42545250
• Molecular Formula: C25H18ClN3O2S2
• Molecular Weight: 492.03 g/mol
• Exact Mass: 491.05
• IUPAC Name: (5R,7E)-2-acetyl-7-benzylidene-4-(4-chlorophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one
• SMILES: CC(=O)C1=NN(c2ccc(Cl)cc2)[C@@]2(S1)S/C(=C/c1ccccc1)C(=O)N2c1ccccc1
• InChI: InChI=1S/C25H18ClN3O2S2/c1-17(30)23-27-29(21-14-12-19(26)13-15-21)25(33-23)28(20-10-6-3-7-11-20)24(31)22(32-25)16-18-8-4-2-5-9-18/h2-16H,1H3/b22-16+/t25-/m1/s1
• InChIKey: KWXDMXRIRXSBKW-UQTDQPHJSA-N
• XLogP: 6.23
• TPSA: 52.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.03
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,7E)-2-acetyl-7-benzylidene-4-(4-chlorophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one?

The IUPAC name of (5R,7E)-2-acetyl-7-benzylidene-4-(4-chlorophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one (CID 42545250) is (5R,7E)-2-acetyl-7-benzylidene-4-(4-chlorophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one.

What is the SMILES notation for (5R,7E)-2-acetyl-7-benzylidene-4-(4-chlorophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one?

The canonical SMILES for (5R,7E)-2-acetyl-7-benzylidene-4-(4-chlorophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one is CC(=O)C1=NN(c2ccc(Cl)cc2)[C@@]2(S1)S/C(=C/c1ccccc1)C(=O)N2c1ccccc1.

What is the InChIKey of (5R,7E)-2-acetyl-7-benzylidene-4-(4-chlorophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one?

The InChIKey is KWXDMXRIRXSBKW-UQTDQPHJSA-N. The full InChI is InChI=1S/C25H18ClN3O2S2/c1-17(30)23-27-29(21-14-12-19(26)13-15-21)25(33-23)28(20-10-6-3-7-11-20)24(31)22(32-25)16-18-8-4-2-5-9-18/h2-16H,1H3/b22-16+/t25-/m1/s1.

What are the key properties of (5R,7E)-2-acetyl-7-benzylidene-4-(4-chlorophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one?

(5R,7E)-2-acetyl-7-benzylidene-4-(4-chlorophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one has a molecular weight of 492.03 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7E)-2-acetyl-7-benzylidene-4-(4-chlorophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one is sourced from PubChem (CID 42545250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).