(7E)-7-(1,3-benzodioxol-5-ylmethylidene)-2,4,9-triphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one

C30H21N3O3S2 — CID 6064245

About (7E)-7-(1,3-benzodioxol-5-ylmethylidene)-2,4,9-triphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one

(7E)-7-(1,3-benzodioxol-5-ylmethylidene)-2,4,9-triphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one (PubChem CID 6064245) has the molecular formula C30H21N3O3S2 and a molecular weight of 535.65 g/mol. Its IUPAC name is (7E)-7-(1,3-benzodioxol-5-ylmethylidene)-2,4,9-triphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one.

Molecular Properties

• Compound Name: (7E)-7-(1,3-benzodioxol-5-ylmethylidene)-2,4,9-triphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one
• PubChem CID: 6064245
• Molecular Formula: C30H21N3O3S2
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.10
• IUPAC Name: (7E)-7-(1,3-benzodioxol-5-ylmethylidene)-2,4,9-triphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one
• SMILES: O=C1/C(=C\c2ccc3c(c2)OCO3)SC2(SC(c3ccccc3)=NN2c2ccccc2)N1c1ccccc1
• InChI: InChI=1S/C30H21N3O3S2/c34-29-27(19-21-16-17-25-26(18-21)36-20-35-25)37-30(32(29)23-12-6-2-7-13-23)33(24-14-8-3-9-15-24)31-28(38-30)22-10-4-1-5-11-22/h1-19H,20H2/b27-19+
• InChIKey: DMDWVTPKYVMRCJ-ZXVVBBHZSA-N
• XLogP: 6.76
• TPSA: 54.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	6.76
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 (7E)-7-(1,3-benzodioxol-5-ylmethylidene)-2,4,9-triphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one?

The IUPAC name of (7E)-7-(1,3-benzodioxol-5-ylmethylidene)-2,4,9-triphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one (CID 6064245) is (7E)-7-(1,3-benzodioxol-5-ylmethylidene)-2,4,9-triphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one.

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

The canonical SMILES for (7E)-7-(1,3-benzodioxol-5-ylmethylidene)-2,4,9-triphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one is O=C1/C(=C\c2ccc3c(c2)OCO3)SC2(SC(c3ccccc3)=NN2c2ccccc2)N1c1ccccc1.

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

The InChIKey is DMDWVTPKYVMRCJ-ZXVVBBHZSA-N. The full InChI is InChI=1S/C30H21N3O3S2/c34-29-27(19-21-16-17-25-26(18-21)36-20-35-25)37-30(32(29)23-12-6-2-7-13-23)33(24-14-8-3-9-15-24)31-28(38-30)22-10-4-1-5-11-22/h1-19H,20H2/b27-19+.

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

(7E)-7-(1,3-benzodioxol-5-ylmethylidene)-2,4,9-triphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one has a molecular weight of 535.65 g/mol, XLogP of 6.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7E)-7-(1,3-benzodioxol-5-ylmethylidene)-2,4,9-triphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one is sourced from PubChem (CID 6064245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).