4-[[3-(4-ethoxyphenyl)-5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate

C31H28N6O5S2 — CID 53296683

About 4-[[3-(4-ethoxyphenyl)-5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate

4-[[3-(4-ethoxyphenyl)-5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate (PubChem CID 53296683) has the molecular formula C31H28N6O5S2 and a molecular weight of 628.74 g/mol. Its IUPAC name is 4-[[3-(4-ethoxyphenyl)-5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate.

Molecular Properties

• Compound Name: 4-[[3-(4-ethoxyphenyl)-5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate
• PubChem CID: 53296683
• Molecular Formula: C31H28N6O5S2
• Molecular Weight: 628.74 g/mol
• Exact Mass: 628.16
• IUPAC Name: 4-[[3-(4-ethoxyphenyl)-5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate
• SMILES: CCOc1ccc(N2C(=O)C(CC(=O)Nc3ccc(-c4nc5ccc(C)cc5s4)cc3)N(Cc3c([O-])on[n+]3C)C2=S)cc1
• InChI: InChI=1S/C31H28N6O5S2/c1-4-41-22-12-10-21(11-13-22)37-29(39)24(36(31(37)43)17-25-30(40)42-34-35(25)3)16-27(38)32-20-8-6-19(7-9-20)28-33-23-14-5-18(2)15-26(23)44-28/h5-15,24H,4,16-17H2,1-3H3,(H-,32,33,34,38,40)
• InChIKey: XMVYBIYMUGLQKC-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 127.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.74
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-ethoxyphenyl)-5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate?

The IUPAC name of 4-[[3-(4-ethoxyphenyl)-5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate (CID 53296683) is 4-[[3-(4-ethoxyphenyl)-5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate.

What is the SMILES notation for 4-[[3-(4-ethoxyphenyl)-5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate?

The canonical SMILES for 4-[[3-(4-ethoxyphenyl)-5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate is CCOc1ccc(N2C(=O)C(CC(=O)Nc3ccc(-c4nc5ccc(C)cc5s4)cc3)N(Cc3c([O-])on[n+]3C)C2=S)cc1.

What is the InChIKey of 4-[[3-(4-ethoxyphenyl)-5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate?

The InChIKey is XMVYBIYMUGLQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6O5S2/c1-4-41-22-12-10-21(11-13-22)37-29(39)24(36(31(37)43)17-25-30(40)42-34-35(25)3)16-27(38)32-20-8-6-19(7-9-20)28-33-23-14-5-18(2)15-26(23)44-28/h5-15,24H,4,16-17H2,1-3H3,(H-,32,33,34,38,40).

What are the key properties of 4-[[3-(4-ethoxyphenyl)-5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate?

4-[[3-(4-ethoxyphenyl)-5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate has a molecular weight of 628.74 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(4-ethoxyphenyl)-5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53296683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).