(5R,7Z)-2-acetyl-7-(1,3-benzodioxol-5-ylmethylidene)-4-(3-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one

C27H21N3O4S2 — CID 93056317

About (5R,7Z)-2-acetyl-7-(1,3-benzodioxol-5-ylmethylidene)-4-(3-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one

(5R,7Z)-2-acetyl-7-(1,3-benzodioxol-5-ylmethylidene)-4-(3-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one (PubChem CID 93056317) has the molecular formula C27H21N3O4S2 and a molecular weight of 515.62 g/mol. Its IUPAC name is (5R,7Z)-2-acetyl-7-(1,3-benzodioxol-5-ylmethylidene)-4-(3-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one.

Molecular Properties

• Compound Name: (5R,7Z)-2-acetyl-7-(1,3-benzodioxol-5-ylmethylidene)-4-(3-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one
• PubChem CID: 93056317
• Molecular Formula: C27H21N3O4S2
• Molecular Weight: 515.62 g/mol
• Exact Mass: 515.10
• IUPAC Name: (5R,7Z)-2-acetyl-7-(1,3-benzodioxol-5-ylmethylidene)-4-(3-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one
• SMILES: CC(=O)C1=NN(c2cccc(C)c2)[C@@]2(S1)S/C(=C\c1ccc3c(c1)OCO3)C(=O)N2c1ccccc1
• InChI: InChI=1S/C27H21N3O4S2/c1-17-7-6-10-21(13-17)30-27(36-25(28-30)18(2)31)29(20-8-4-3-5-9-20)26(32)24(35-27)15-19-11-12-22-23(14-19)34-16-33-22/h3-15H,16H2,1-2H3/b24-15-/t27-/m1/s1
• InChIKey: JVUZURMTAVKLGI-KLKBWYFJSA-N
• XLogP: 5.61
• TPSA: 71.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5R,7Z)-2-acetyl-7-(1,3-benzodioxol-5-ylmethylidene)-4-(3-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one (CID 93056317) is (5R,7Z)-2-acetyl-7-(1,3-benzodioxol-5-ylmethylidene)-4-(3-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one.

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

The canonical SMILES for (5R,7Z)-2-acetyl-7-(1,3-benzodioxol-5-ylmethylidene)-4-(3-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one is CC(=O)C1=NN(c2cccc(C)c2)[C@@]2(S1)S/C(=C\c1ccc3c(c1)OCO3)C(=O)N2c1ccccc1.

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

The InChIKey is JVUZURMTAVKLGI-KLKBWYFJSA-N. The full InChI is InChI=1S/C27H21N3O4S2/c1-17-7-6-10-21(13-17)30-27(36-25(28-30)18(2)31)29(20-8-4-3-5-9-20)26(32)24(35-27)15-19-11-12-22-23(14-19)34-16-33-22/h3-15H,16H2,1-2H3/b24-15-/t27-/m1/s1.

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

(5R,7Z)-2-acetyl-7-(1,3-benzodioxol-5-ylmethylidene)-4-(3-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one has a molecular weight of 515.62 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7Z)-2-acetyl-7-(1,3-benzodioxol-5-ylmethylidene)-4-(3-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one is sourced from PubChem (CID 93056317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).