(Z)-N-[4-[[5-[2-(4-iodoanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate

C23H21IN6O4S — CID 53297122

About (Z)-N-[4-[[5-[2-(4-iodoanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate

(Z)-N-[4-[[5-[2-(4-iodoanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate (PubChem CID 53297122) has the molecular formula C23H21IN6O4S and a molecular weight of 604.43 g/mol. Its IUPAC name is (Z)-N-[4-[[5-[2-(4-iodoanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate.

Molecular Properties

• Compound Name: (Z)-N-[4-[[5-[2-(4-iodoanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate
• PubChem CID: 53297122
• Molecular Formula: C23H21IN6O4S
• Molecular Weight: 604.43 g/mol
• Exact Mass: 604.04
• IUPAC Name: (Z)-N-[4-[[5-[2-(4-iodoanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate
• SMILES: CN1C(=O)C(CC(=O)Nc2ccc(I)cc2)N(Cc2c(/N=C(\[O-])c3ccccc3)on[n+]2C)C1=S
• InChI: InChI=1S/C23H21IN6O4S/c1-28-22(33)17(12-19(31)25-16-10-8-15(24)9-11-16)30(23(28)35)13-18-21(34-27-29(18)2)26-20(32)14-6-4-3-5-7-14/h3-11,17H,12-13H2,1-2H3,(H-,25,26,27,31,32)
• InChIKey: XCZRHGVJROESSP-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 117.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.43
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[4-[[5-[2-(4-iodoanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate?

The IUPAC name of (Z)-N-[4-[[5-[2-(4-iodoanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate (CID 53297122) is (Z)-N-[4-[[5-[2-(4-iodoanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate.

What is the SMILES notation for (Z)-N-[4-[[5-[2-(4-iodoanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate?

The canonical SMILES for (Z)-N-[4-[[5-[2-(4-iodoanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate is CN1C(=O)C(CC(=O)Nc2ccc(I)cc2)N(Cc2c(/N=C(\[O-])c3ccccc3)on[n+]2C)C1=S.

What is the InChIKey of (Z)-N-[4-[[5-[2-(4-iodoanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate?

The InChIKey is XCZRHGVJROESSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21IN6O4S/c1-28-22(33)17(12-19(31)25-16-10-8-15(24)9-11-16)30(23(28)35)13-18-21(34-27-29(18)2)26-20(32)14-6-4-3-5-7-14/h3-11,17H,12-13H2,1-2H3,(H-,25,26,27,31,32).

What are the key properties of (Z)-N-[4-[[5-[2-(4-iodoanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate?

(Z)-N-[4-[[5-[2-(4-iodoanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate has a molecular weight of 604.43 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[4-[[5-[2-(4-iodoanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate is sourced from PubChem (CID 53297122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).