methyl (5S,7Z)-7-(1,3-benzodioxol-5-ylmethylidene)-4-(4-chlorophenyl)-8-oxo-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate

C26H18ClN3O5S2 — CID 98464482

About methyl (5S,7Z)-7-(1,3-benzodioxol-5-ylmethylidene)-4-(4-chlorophenyl)-8-oxo-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate

methyl (5S,7Z)-7-(1,3-benzodioxol-5-ylmethylidene)-4-(4-chlorophenyl)-8-oxo-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate (PubChem CID 98464482) has the molecular formula C26H18ClN3O5S2 and a molecular weight of 552.03 g/mol. Its IUPAC name is methyl (5S,7Z)-7-(1,3-benzodioxol-5-ylmethylidene)-4-(4-chlorophenyl)-8-oxo-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: methyl (5S,7Z)-7-(1,3-benzodioxol-5-ylmethylidene)-4-(4-chlorophenyl)-8-oxo-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate
• PubChem CID: 98464482
• Molecular Formula: C26H18ClN3O5S2
• Molecular Weight: 552.03 g/mol
• Exact Mass: 551.04
• IUPAC Name: methyl (5S,7Z)-7-(1,3-benzodioxol-5-ylmethylidene)-4-(4-chlorophenyl)-8-oxo-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate
• SMILES: COC(=O)C1=NN(c2ccc(Cl)cc2)[C@]2(S1)S/C(=C\c1ccc3c(c1)OCO3)C(=O)N2c1ccccc1
• InChI: InChI=1S/C26H18ClN3O5S2/c1-33-25(32)23-28-30(19-10-8-17(27)9-11-19)26(37-23)29(18-5-3-2-4-6-18)24(31)22(36-26)14-16-7-12-20-21(13-16)35-15-34-20/h2-14H,15H2,1H3/b22-14-/t26-/m0/s1
• InChIKey: ROZJIFDWMHGYBZ-FLHQCDKJSA-N
• XLogP: 5.54
• TPSA: 80.67 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.03
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (5S,7Z)-7-(1,3-benzodioxol-5-ylmethylidene)-4-(4-chlorophenyl)-8-oxo-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate?

The IUPAC name of methyl (5S,7Z)-7-(1,3-benzodioxol-5-ylmethylidene)-4-(4-chlorophenyl)-8-oxo-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate (CID 98464482) is methyl (5S,7Z)-7-(1,3-benzodioxol-5-ylmethylidene)-4-(4-chlorophenyl)-8-oxo-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate.

What is the SMILES notation for methyl (5S,7Z)-7-(1,3-benzodioxol-5-ylmethylidene)-4-(4-chlorophenyl)-8-oxo-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate?

The canonical SMILES for methyl (5S,7Z)-7-(1,3-benzodioxol-5-ylmethylidene)-4-(4-chlorophenyl)-8-oxo-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate is COC(=O)C1=NN(c2ccc(Cl)cc2)[C@]2(S1)S/C(=C\c1ccc3c(c1)OCO3)C(=O)N2c1ccccc1.

What is the InChIKey of methyl (5S,7Z)-7-(1,3-benzodioxol-5-ylmethylidene)-4-(4-chlorophenyl)-8-oxo-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate?

The InChIKey is ROZJIFDWMHGYBZ-FLHQCDKJSA-N. The full InChI is InChI=1S/C26H18ClN3O5S2/c1-33-25(32)23-28-30(19-10-8-17(27)9-11-19)26(37-23)29(18-5-3-2-4-6-18)24(31)22(36-26)14-16-7-12-20-21(13-16)35-15-34-20/h2-14H,15H2,1H3/b22-14-/t26-/m0/s1.

What are the key properties of methyl (5S,7Z)-7-(1,3-benzodioxol-5-ylmethylidene)-4-(4-chlorophenyl)-8-oxo-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate?

methyl (5S,7Z)-7-(1,3-benzodioxol-5-ylmethylidene)-4-(4-chlorophenyl)-8-oxo-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate has a molecular weight of 552.03 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5S,7Z)-7-(1,3-benzodioxol-5-ylmethylidene)-4-(4-chlorophenyl)-8-oxo-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate is sourced from PubChem (CID 98464482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).