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

C25H27IN4O2S2 — CID 163253768

About N-[(2E)-2-[(E)-3-(6-acetamido-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-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)prop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]acetamide iodide (PubChem CID 163253768) has the molecular formula C25H27IN4O2S2 and a molecular weight of 606.56 g/mol. Its IUPAC name is N-[(2E)-2-[(E)-3-(6-acetamido-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-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)prop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]acetamide iodide
• PubChem CID: 163253768
• Molecular Formula: C25H27IN4O2S2
• Molecular Weight: 606.56 g/mol
• Exact Mass: 606.06
• IUPAC Name: N-[(2E)-2-[(E)-3-(6-acetamido-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]acetamide iodide
• SMILES: CCN1/C(=C\C=C\c2sc3cc(NC(C)=O)ccc3[n+]2CC)Sc2cc(NC(C)=O)ccc21.[I-]
• InChI: InChI=1S/C25H26N4O2S2.HI/c1-5-28-20-12-10-18(26-16(3)30)14-22(20)32-24(28)8-7-9-25-29(6-2)21-13-11-19(27-17(4)31)15-23(21)33-25;/h7-15H,5-6H2,1-4H3,(H-,26,27,30,31);1H
• InChIKey: ZHDOTLPSNRLKJV-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 65.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.56
LogP ≤ 5	2.62
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)prop-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)prop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]acetamide iodide (CID 163253768) is N-[(2E)-2-[(E)-3-(6-acetamido-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-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)prop-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)prop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]acetamide iodide is CCN1/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)prop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]acetamide iodide?

The InChIKey is ZHDOTLPSNRLKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S2.HI/c1-5-28-20-12-10-18(26-16(3)30)14-22(20)32-24(28)8-7-9-25-29(6-2)21-13-11-19(27-17(4)31)15-23(21)33-25;/h7-15H,5-6H2,1-4H3,(H-,26,27,30,31);1H.

What are the key properties of N-[(2E)-2-[(E)-3-(6-acetamido-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-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)prop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]acetamide iodide has a molecular weight of 606.56 g/mol, XLogP of 2.62, 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)prop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]acetamide iodide is sourced from PubChem (CID 163253768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).