(7Z)-7-[(4-methoxyphenyl)methylidene]-2-(naphthalene-2-carbonyl)-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one

C35H25N3O3S2 — CID 6018910

About (7Z)-7-[(4-methoxyphenyl)methylidene]-2-(naphthalene-2-carbonyl)-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one

(7Z)-7-[(4-methoxyphenyl)methylidene]-2-(naphthalene-2-carbonyl)-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one (PubChem CID 6018910) has the molecular formula C35H25N3O3S2 and a molecular weight of 599.74 g/mol. Its IUPAC name is (7Z)-7-[(4-methoxyphenyl)methylidene]-2-(naphthalene-2-carbonyl)-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one.

Molecular Properties

• Compound Name: (7Z)-7-[(4-methoxyphenyl)methylidene]-2-(naphthalene-2-carbonyl)-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one
• PubChem CID: 6018910
• Molecular Formula: C35H25N3O3S2
• Molecular Weight: 599.74 g/mol
• Exact Mass: 599.13
• IUPAC Name: (7Z)-7-[(4-methoxyphenyl)methylidene]-2-(naphthalene-2-carbonyl)-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one
• SMILES: COc1ccc(/C=C2\SC3(SC(C(=O)c4ccc5ccccc5c4)=NN3c3ccccc3)N(c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C35H25N3O3S2/c1-41-30-20-16-24(17-21-30)22-31-34(40)37(28-12-4-2-5-13-28)35(42-31)38(29-14-6-3-7-15-29)36-33(43-35)32(39)27-19-18-25-10-8-9-11-26(25)23-27/h2-23H,1H3/b31-22-
• InChIKey: JDVNBITWUFIABC-VAMRJTSQSA-N
• XLogP: 8.03
• TPSA: 62.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.74
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7Z)-7-[(4-methoxyphenyl)methylidene]-2-(naphthalene-2-carbonyl)-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one?

The IUPAC name of (7Z)-7-[(4-methoxyphenyl)methylidene]-2-(naphthalene-2-carbonyl)-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one (CID 6018910) is (7Z)-7-[(4-methoxyphenyl)methylidene]-2-(naphthalene-2-carbonyl)-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one.

What is the SMILES notation for (7Z)-7-[(4-methoxyphenyl)methylidene]-2-(naphthalene-2-carbonyl)-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one?

The canonical SMILES for (7Z)-7-[(4-methoxyphenyl)methylidene]-2-(naphthalene-2-carbonyl)-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one is COc1ccc(/C=C2\SC3(SC(C(=O)c4ccc5ccccc5c4)=NN3c3ccccc3)N(c3ccccc3)C2=O)cc1.

What is the InChIKey of (7Z)-7-[(4-methoxyphenyl)methylidene]-2-(naphthalene-2-carbonyl)-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one?

The InChIKey is JDVNBITWUFIABC-VAMRJTSQSA-N. The full InChI is InChI=1S/C35H25N3O3S2/c1-41-30-20-16-24(17-21-30)22-31-34(40)37(28-12-4-2-5-13-28)35(42-31)38(29-14-6-3-7-15-29)36-33(43-35)32(39)27-19-18-25-10-8-9-11-26(25)23-27/h2-23H,1H3/b31-22-.

What are the key properties of (7Z)-7-[(4-methoxyphenyl)methylidene]-2-(naphthalene-2-carbonyl)-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one?

(7Z)-7-[(4-methoxyphenyl)methylidene]-2-(naphthalene-2-carbonyl)-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one has a molecular weight of 599.74 g/mol, XLogP of 8.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7Z)-7-[(4-methoxyphenyl)methylidene]-2-(naphthalene-2-carbonyl)-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one is sourced from PubChem (CID 6018910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).