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

C19H21N5O5S — CID 53295997

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

4-[[3-cyclopropyl-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate (PubChem CID 53295997) has the molecular formula C19H21N5O5S and a molecular weight of 431.47 g/mol. Its IUPAC name is 4-[[3-cyclopropyl-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate.

Molecular Properties

• Compound Name: 4-[[3-cyclopropyl-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate
• PubChem CID: 53295997
• Molecular Formula: C19H21N5O5S
• Molecular Weight: 431.47 g/mol
• Exact Mass: 431.13
• IUPAC Name: 4-[[3-cyclopropyl-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate
• SMILES: COc1ccc(NC(=O)CC2C(=O)N(C3CC3)C(=S)N2Cc2c([O-])on[n+]2C)cc1
• InChI: InChI=1S/C19H21N5O5S/c1-22-15(18(27)29-21-22)10-23-14(17(26)24(19(23)30)12-5-6-12)9-16(25)20-11-3-7-13(28-2)8-4-11/h3-4,7-8,12,14H,5-6,9-10H2,1-2H3,(H-,20,21,25,27)
• InChIKey: NCULAHVUHIAYHK-UHFFFAOYSA-N
• XLogP: 0.07
• TPSA: 114.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.47
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 4-[[3-cyclopropyl-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate (CID 53295997) is 4-[[3-cyclopropyl-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate.

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

The canonical SMILES for 4-[[3-cyclopropyl-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate is COc1ccc(NC(=O)CC2C(=O)N(C3CC3)C(=S)N2Cc2c([O-])on[n+]2C)cc1.

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

The InChIKey is NCULAHVUHIAYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O5S/c1-22-15(18(27)29-21-22)10-23-14(17(26)24(19(23)30)12-5-6-12)9-16(25)20-11-3-7-13(28-2)8-4-11/h3-4,7-8,12,14H,5-6,9-10H2,1-2H3,(H-,20,21,25,27).

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

4-[[3-cyclopropyl-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate has a molecular weight of 431.47 g/mol, XLogP of 0.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-cyclopropyl-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53295997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).