[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2-oxoethyl]sulfanyliodanuidylformic acid

C27H28Cl2IN4O6S- — CID 142240232

About [2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2-oxoethyl]sulfanyliodanuidylformic acid

[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2-oxoethyl]sulfanyliodanuidylformic acid (PubChem CID 142240232) has the molecular formula C27H28Cl2IN4O6S- and a molecular weight of 734.42 g/mol. Its IUPAC name is [2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2-oxoethyl]sulfanyliodanuidylformic acid.

Molecular Properties

• Compound Name: [2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2-oxoethyl]sulfanyliodanuidylformic acid
• PubChem CID: 142240232
• Molecular Formula: C27H28Cl2IN4O6S-
• Molecular Weight: 734.42 g/mol
• Exact Mass: 733.02
• IUPAC Name: [2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2-oxoethyl]sulfanyliodanuidylformic acid
• SMILES: O=C(O)[I-]SCC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
• InChI: InChI=1S/C27H28Cl2IN4O6S/c28-19-1-6-23(24(29)13-19)27(17-32-8-7-31-18-32)39-15-22(40-27)14-38-21-4-2-20(3-5-21)33-9-11-34(12-10-33)25(35)16-41-30-26(36)37/h1-8,13,18,22H,9-12,14-17H2,(H,36,37)/q-1
• InChIKey: KAPXKTRNDFSEQD-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 106.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	734.42
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2-oxoethyl]sulfanyliodanuidylformic acid?

The IUPAC name of [2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2-oxoethyl]sulfanyliodanuidylformic acid (CID 142240232) is [2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2-oxoethyl]sulfanyliodanuidylformic acid.

What is the SMILES notation for [2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2-oxoethyl]sulfanyliodanuidylformic acid?

The canonical SMILES for [2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2-oxoethyl]sulfanyliodanuidylformic acid is O=C(O)[I-]SCC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1.

What is the InChIKey of [2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2-oxoethyl]sulfanyliodanuidylformic acid?

The InChIKey is KAPXKTRNDFSEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2IN4O6S/c28-19-1-6-23(24(29)13-19)27(17-32-8-7-31-18-32)39-15-22(40-27)14-38-21-4-2-20(3-5-21)33-9-11-34(12-10-33)25(35)16-41-30-26(36)37/h1-8,13,18,22H,9-12,14-17H2,(H,36,37)/q-1.

What are the key properties of [2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2-oxoethyl]sulfanyliodanuidylformic acid?

[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2-oxoethyl]sulfanyliodanuidylformic acid has a molecular weight of 734.42 g/mol, XLogP of 1.60, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2-oxoethyl]sulfanyliodanuidylformic acid is sourced from PubChem (CID 142240232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).