N-[(2E)-2-[(E)-3-(6-acetamido-3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]acetamide iodide

C26H29IN4O2S2 — CID 163253763

About N-[(2E)-2-[(E)-3-(6-acetamido-3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]acetamide iodide

N-[(2E)-2-[(E)-3-(6-acetamido-3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]acetamide iodide (PubChem CID 163253763) has the molecular formula C26H29IN4O2S2 and a molecular weight of 620.58 g/mol. Its IUPAC name is N-[(2E)-2-[(E)-3-(6-acetamido-3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]acetamide iodide.

Molecular Properties

• Compound Name: N-[(2E)-2-[(E)-3-(6-acetamido-3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]acetamide iodide
• PubChem CID: 163253763
• Molecular Formula: C26H29IN4O2S2
• Molecular Weight: 620.58 g/mol
• Exact Mass: 620.08
• IUPAC Name: N-[(2E)-2-[(E)-3-(6-acetamido-3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]acetamide iodide
• SMILES: CCN1/C(=C\C(C)=C\c2sc3cc(NC(C)=O)ccc3[n+]2CC)Sc2cc(NC(C)=O)ccc21.[I-]
• InChI: InChI=1S/C26H28N4O2S2.HI/c1-6-29-21-10-8-19(27-17(4)31)14-23(21)33-25(29)12-16(3)13-26-30(7-2)22-11-9-20(28-18(5)32)15-24(22)34-26;/h8-15H,6-7H2,1-5H3,(H-,27,28,31,32);1H
• InChIKey: STOFEAGENWEHJT-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 65.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.58
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2E)-2-[(E)-3-(6-acetamido-3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]acetamide iodide?

The IUPAC name of N-[(2E)-2-[(E)-3-(6-acetamido-3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]acetamide iodide (CID 163253763) is N-[(2E)-2-[(E)-3-(6-acetamido-3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]acetamide iodide.

What is the SMILES notation for N-[(2E)-2-[(E)-3-(6-acetamido-3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]acetamide iodide?

The canonical SMILES for N-[(2E)-2-[(E)-3-(6-acetamido-3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]acetamide iodide is CCN1/C(=C\C(C)=C\c2sc3cc(NC(C)=O)ccc3[n+]2CC)Sc2cc(NC(C)=O)ccc21.[I-].

What is the InChIKey of N-[(2E)-2-[(E)-3-(6-acetamido-3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]acetamide iodide?

The InChIKey is STOFEAGENWEHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2S2.HI/c1-6-29-21-10-8-19(27-17(4)31)14-23(21)33-25(29)12-16(3)13-26-30(7-2)22-11-9-20(28-18(5)32)15-24(22)34-26;/h8-15H,6-7H2,1-5H3,(H-,27,28,31,32);1H.

What are the key properties of N-[(2E)-2-[(E)-3-(6-acetamido-3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]acetamide iodide?

N-[(2E)-2-[(E)-3-(6-acetamido-3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]acetamide iodide has a molecular weight of 620.58 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2E)-2-[(E)-3-(6-acetamido-3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]acetamide iodide is sourced from PubChem (CID 163253763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).