(5S,7E)-7-benzylidene-4-(4-nitrophenyl)-9-phenyl-2-thiophen-2-yl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one

C27H18N4O3S3 — CID 7173693

About (5S,7E)-7-benzylidene-4-(4-nitrophenyl)-9-phenyl-2-thiophen-2-yl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one

(5S,7E)-7-benzylidene-4-(4-nitrophenyl)-9-phenyl-2-thiophen-2-yl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one (PubChem CID 7173693) has the molecular formula C27H18N4O3S3 and a molecular weight of 542.67 g/mol. Its IUPAC name is (5S,7E)-7-benzylidene-4-(4-nitrophenyl)-9-phenyl-2-thiophen-2-yl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one.

Molecular Properties

• Compound Name: (5S,7E)-7-benzylidene-4-(4-nitrophenyl)-9-phenyl-2-thiophen-2-yl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one
• PubChem CID: 7173693
• Molecular Formula: C27H18N4O3S3
• Molecular Weight: 542.67 g/mol
• Exact Mass: 542.05
• IUPAC Name: (5S,7E)-7-benzylidene-4-(4-nitrophenyl)-9-phenyl-2-thiophen-2-yl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one
• SMILES: O=C1/C(=C\c2ccccc2)S[C@]2(SC(c3cccs3)=NN2c2ccc([N+](=O)[O-])cc2)N1c1ccccc1
• InChI: InChI=1S/C27H18N4O3S3/c32-26-24(18-19-8-3-1-4-9-19)36-27(29(26)20-10-5-2-6-11-20)30(21-13-15-22(16-14-21)31(33)34)28-25(37-27)23-12-7-17-35-23/h1-18H/b24-18+/t27-/m0/s1
• InChIKey: PSPQSKYDILSWKF-OLIAQGHGSA-N
• XLogP: 7.00
• TPSA: 79.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.67
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5S,7E)-7-benzylidene-4-(4-nitrophenyl)-9-phenyl-2-thiophen-2-yl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one (CID 7173693) is (5S,7E)-7-benzylidene-4-(4-nitrophenyl)-9-phenyl-2-thiophen-2-yl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one.

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

The canonical SMILES for (5S,7E)-7-benzylidene-4-(4-nitrophenyl)-9-phenyl-2-thiophen-2-yl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one is O=C1/C(=C\c2ccccc2)S[C@]2(SC(c3cccs3)=NN2c2ccc([N+](=O)[O-])cc2)N1c1ccccc1.

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

The InChIKey is PSPQSKYDILSWKF-OLIAQGHGSA-N. The full InChI is InChI=1S/C27H18N4O3S3/c32-26-24(18-19-8-3-1-4-9-19)36-27(29(26)20-10-5-2-6-11-20)30(21-13-15-22(16-14-21)31(33)34)28-25(37-27)23-12-7-17-35-23/h1-18H/b24-18+/t27-/m0/s1.

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

(5S,7E)-7-benzylidene-4-(4-nitrophenyl)-9-phenyl-2-thiophen-2-yl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one has a molecular weight of 542.67 g/mol, XLogP of 7.00, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7E)-7-benzylidene-4-(4-nitrophenyl)-9-phenyl-2-thiophen-2-yl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one is sourced from PubChem (CID 7173693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).