4-[[3-ethyl-5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate

C19H21N5O6S — CID 53296023

About 4-[[3-ethyl-5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate

4-[[3-ethyl-5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate (PubChem CID 53296023) has the molecular formula C19H21N5O6S and a molecular weight of 447.47 g/mol. Its IUPAC name is 4-[[3-ethyl-5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate.

Molecular Properties

• Compound Name: 4-[[3-ethyl-5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate
• PubChem CID: 53296023
• Molecular Formula: C19H21N5O6S
• Molecular Weight: 447.47 g/mol
• Exact Mass: 447.12
• IUPAC Name: 4-[[3-ethyl-5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate
• SMILES: CCN1C(=O)C(CC(=O)Nc2ccc(C(=O)OC)cc2)N(Cc2c([O-])on[n+]2C)C1=S
• InChI: InChI=1S/C19H21N5O6S/c1-4-23-16(26)13(24(19(23)31)10-14-18(28)30-21-22(14)2)9-15(25)20-12-7-5-11(6-8-12)17(27)29-3/h5-8,13H,4,9-10H2,1-3H3,(H-,20,21,25,27,28)
• InChIKey: DRDGLZBYWROHIO-UHFFFAOYSA-N
• XLogP: -0.29
• TPSA: 131.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.47
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-ethyl-5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate?

The IUPAC name of 4-[[3-ethyl-5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate (CID 53296023) is 4-[[3-ethyl-5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate.

What is the SMILES notation for 4-[[3-ethyl-5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate?

The canonical SMILES for 4-[[3-ethyl-5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate is CCN1C(=O)C(CC(=O)Nc2ccc(C(=O)OC)cc2)N(Cc2c([O-])on[n+]2C)C1=S.

What is the InChIKey of 4-[[3-ethyl-5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate?

The InChIKey is DRDGLZBYWROHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O6S/c1-4-23-16(26)13(24(19(23)31)10-14-18(28)30-21-22(14)2)9-15(25)20-12-7-5-11(6-8-12)17(27)29-3/h5-8,13H,4,9-10H2,1-3H3,(H-,20,21,25,27,28).

What are the key properties of 4-[[3-ethyl-5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate?

4-[[3-ethyl-5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate has a molecular weight of 447.47 g/mol, XLogP of -0.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-ethyl-5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53296023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).