[3-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-(4-methoxyphenyl)iodanium;4-methylbenzenesulfonate

C31H29IN2O7S2 — CID 157074397

About [3-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-(4-methoxyphenyl)iodanium;4-methylbenzenesulfonate

[3-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-(4-methoxyphenyl)iodanium;4-methylbenzenesulfonate (PubChem CID 157074397) has the molecular formula C31H29IN2O7S2 and a molecular weight of 732.62 g/mol. Its IUPAC name is [3-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-(4-methoxyphenyl)iodanium;4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [3-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-(4-methoxyphenyl)iodanium;4-methylbenzenesulfonate
• PubChem CID: 157074397
• Molecular Formula: C31H29IN2O7S2
• Molecular Weight: 732.62 g/mol
• Exact Mass: 732.05
• IUPAC Name: [3-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-(4-methoxyphenyl)iodanium;4-methylbenzenesulfonate
• SMILES: CCOCOc1ccc2nc(NC(=O)c3cccc([I+]c4ccc(OC)cc4)c3)sc2c1.Cc1ccc(S(=O)(=O)[O-])cc1
• InChI: InChI=1S/C24H21IN2O4S.C7H8O3S/c1-3-30-15-31-20-11-12-21-22(14-20)32-24(26-21)27-23(28)16-5-4-6-18(13-16)25-17-7-9-19(29-2)10-8-17;1-6-2-4-7(5-3-6)11(8,9)10/h4-14H,3,15H2,1-2H3;2-5H,1H3,(H,8,9,10)
• InChIKey: ACUOGVFHLJKJQY-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 126.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	732.62
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-(4-methoxyphenyl)iodanium;4-methylbenzenesulfonate?

The IUPAC name of [3-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-(4-methoxyphenyl)iodanium;4-methylbenzenesulfonate (CID 157074397) is [3-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-(4-methoxyphenyl)iodanium;4-methylbenzenesulfonate.

What is the SMILES notation for [3-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-(4-methoxyphenyl)iodanium;4-methylbenzenesulfonate?

The canonical SMILES for [3-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-(4-methoxyphenyl)iodanium;4-methylbenzenesulfonate is CCOCOc1ccc2nc(NC(=O)c3cccc([I+]c4ccc(OC)cc4)c3)sc2c1.Cc1ccc(S(=O)(=O)[O-])cc1.

What is the InChIKey of [3-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-(4-methoxyphenyl)iodanium;4-methylbenzenesulfonate?

The InChIKey is ACUOGVFHLJKJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21IN2O4S.C7H8O3S/c1-3-30-15-31-20-11-12-21-22(14-20)32-24(26-21)27-23(28)16-5-4-6-18(13-16)25-17-7-9-19(29-2)10-8-17;1-6-2-4-7(5-3-6)11(8,9)10/h4-14H,3,15H2,1-2H3;2-5H,1H3,(H,8,9,10).

What are the key properties of [3-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-(4-methoxyphenyl)iodanium;4-methylbenzenesulfonate?

[3-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-(4-methoxyphenyl)iodanium;4-methylbenzenesulfonate has a molecular weight of 732.62 g/mol, XLogP of 2.96, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-(4-methoxyphenyl)iodanium;4-methylbenzenesulfonate is sourced from PubChem (CID 157074397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).