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

C27H19N4O3S3- — CID 163165151

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

(5S)-7-benzylidene-4-[4-[hydroxy(oxido)amino]phenyl]-9-phenyl-2-thiophen-2-yl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one (PubChem CID 163165151) has the molecular formula C27H19N4O3S3- and a molecular weight of 543.68 g/mol. Its IUPAC name is (5S)-7-benzylidene-4-[4-[hydroxy(oxido)amino]phenyl]-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)-7-benzylidene-4-[4-[hydroxy(oxido)amino]phenyl]-9-phenyl-2-thiophen-2-yl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one
• PubChem CID: 163165151
• Molecular Formula: C27H19N4O3S3-
• Molecular Weight: 543.68 g/mol
• Exact Mass: 543.06
• IUPAC Name: (5S)-7-benzylidene-4-[4-[hydroxy(oxido)amino]phenyl]-9-phenyl-2-thiophen-2-yl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one
• SMILES: O=C1C(=Cc2ccccc2)S[C@]2(SC(c3cccs3)=NN2c2ccc(N([O-])O)cc2)N1c1ccccc1
• InChI: InChI=1S/C27H19N4O3S3/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/h1-18,33H/q-1/t27-/m0/s1
• InChIKey: KULOEPRRFCVGAZ-MHZLTWQESA-N
• XLogP: 6.79
• TPSA: 82.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.68
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-7-benzylidene-4-[4-[hydroxy(oxido)amino]phenyl]-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)-7-benzylidene-4-[4-[hydroxy(oxido)amino]phenyl]-9-phenyl-2-thiophen-2-yl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one (CID 163165151) is (5S)-7-benzylidene-4-[4-[hydroxy(oxido)amino]phenyl]-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)-7-benzylidene-4-[4-[hydroxy(oxido)amino]phenyl]-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)-7-benzylidene-4-[4-[hydroxy(oxido)amino]phenyl]-9-phenyl-2-thiophen-2-yl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one is O=C1C(=Cc2ccccc2)S[C@]2(SC(c3cccs3)=NN2c2ccc(N([O-])O)cc2)N1c1ccccc1.

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

The InChIKey is KULOEPRRFCVGAZ-MHZLTWQESA-N. The full InChI is InChI=1S/C27H19N4O3S3/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/h1-18,33H/q-1/t27-/m0/s1.

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

(5S)-7-benzylidene-4-[4-[hydroxy(oxido)amino]phenyl]-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 543.68 g/mol, XLogP of 6.79, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-7-benzylidene-4-[4-[hydroxy(oxido)amino]phenyl]-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 163165151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).