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

C29H26IN6O4S+ — CID 53297060

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

N-[4-[[5-[2-(4-iodoanilino)-2-oxoethyl]-3-(4-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide (PubChem CID 53297060) has the molecular formula C29H26IN6O4S+ and a molecular weight of 681.54 g/mol. Its IUPAC name is N-[4-[[5-[2-(4-iodoanilino)-2-oxoethyl]-3-(4-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide.

Molecular Properties

• Compound Name: N-[4-[[5-[2-(4-iodoanilino)-2-oxoethyl]-3-(4-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide
• PubChem CID: 53297060
• Molecular Formula: C29H26IN6O4S+
• Molecular Weight: 681.54 g/mol
• Exact Mass: 681.08
• IUPAC Name: N-[4-[[5-[2-(4-iodoanilino)-2-oxoethyl]-3-(4-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide
• SMILES: Cc1ccc(N2C(=O)C(CC(=O)Nc3ccc(I)cc3)N(Cc3c(NC(=O)c4ccccc4)on[n+]3C)C2=S)cc1
• InChI: InChI=1S/C29H25IN6O4S/c1-18-8-14-22(15-9-18)36-28(39)23(16-25(37)31-21-12-10-20(30)11-13-21)35(29(36)41)17-24-27(40-33-34(24)2)32-26(38)19-6-4-3-5-7-19/h3-15,23H,16-17H2,1-2H3,(H-,31,32,33,37,38)/p+1
• InChIKey: HNQTXLZTNDCROG-UHFFFAOYSA-O
• XLogP: 4.20
• TPSA: 111.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.54
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[4-[[5-[2-(4-iodoanilino)-2-oxoethyl]-3-(4-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide?

The IUPAC name of N-[4-[[5-[2-(4-iodoanilino)-2-oxoethyl]-3-(4-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide (CID 53297060) is N-[4-[[5-[2-(4-iodoanilino)-2-oxoethyl]-3-(4-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide.

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

The canonical SMILES for N-[4-[[5-[2-(4-iodoanilino)-2-oxoethyl]-3-(4-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide is Cc1ccc(N2C(=O)C(CC(=O)Nc3ccc(I)cc3)N(Cc3c(NC(=O)c4ccccc4)on[n+]3C)C2=S)cc1.

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

The InChIKey is HNQTXLZTNDCROG-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H25IN6O4S/c1-18-8-14-22(15-9-18)36-28(39)23(16-25(37)31-21-12-10-20(30)11-13-21)35(29(36)41)17-24-27(40-33-34(24)2)32-26(38)19-6-4-3-5-7-19/h3-15,23H,16-17H2,1-2H3,(H-,31,32,33,37,38)/p+1.

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

N-[4-[[5-[2-(4-iodoanilino)-2-oxoethyl]-3-(4-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide has a molecular weight of 681.54 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-[2-(4-iodoanilino)-2-oxoethyl]-3-(4-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide is sourced from PubChem (CID 53297060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).