(5E)-5-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-3-ene-1-carboxamide iodide

C27H28IN3OS2 — CID 44669242

About (5E)-5-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-3-ene-1-carboxamide iodide

(5E)-5-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-3-ene-1-carboxamide iodide (PubChem CID 44669242) has the molecular formula C27H28IN3OS2 and a molecular weight of 601.58 g/mol. Its IUPAC name is (5E)-5-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-3-ene-1-carboxamide iodide.

Molecular Properties

• Compound Name: (5E)-5-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-3-ene-1-carboxamide iodide
• PubChem CID: 44669242
• Molecular Formula: C27H28IN3OS2
• Molecular Weight: 601.58 g/mol
• Exact Mass: 601.07
• IUPAC Name: (5E)-5-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-3-ene-1-carboxamide iodide
• SMILES: CCN1/C(=C/C2=C/C(=C/c3sc4ccccc4[n+]3CC)CC(C(N)=O)C2)Sc2ccccc21.[I-]
• InChI: InChI=1S/C27H27N3OS2.HI/c1-3-29-21-9-5-7-11-23(21)32-25(29)16-18-13-19(15-20(14-18)27(28)31)17-26-30(4-2)22-10-6-8-12-24(22)33-26;/h5-13,16-17,20H,3-4,14-15H2,1-2H3,(H-,28,31);1H
• InChIKey: VLLDMEMHESNPRF-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 50.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.58
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-3-ene-1-carboxamide iodide?

The IUPAC name of (5E)-5-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-3-ene-1-carboxamide iodide (CID 44669242) is (5E)-5-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-3-ene-1-carboxamide iodide.

What is the SMILES notation for (5E)-5-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-3-ene-1-carboxamide iodide?

The canonical SMILES for (5E)-5-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-3-ene-1-carboxamide iodide is CCN1/C(=C/C2=C/C(=C/c3sc4ccccc4[n+]3CC)CC(C(N)=O)C2)Sc2ccccc21.[I-].

What is the InChIKey of (5E)-5-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-3-ene-1-carboxamide iodide?

The InChIKey is VLLDMEMHESNPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3OS2.HI/c1-3-29-21-9-5-7-11-23(21)32-25(29)16-18-13-19(15-20(14-18)27(28)31)17-26-30(4-2)22-10-6-8-12-24(22)33-26;/h5-13,16-17,20H,3-4,14-15H2,1-2H3,(H-,28,31);1H.

What are the key properties of (5E)-5-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-3-ene-1-carboxamide iodide?

(5E)-5-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-3-ene-1-carboxamide iodide has a molecular weight of 601.58 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-3-ene-1-carboxamide iodide is sourced from PubChem (CID 44669242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).