(2E,5Z)-5-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one iodide

C25H26IN3O3S3 — CID 135506409

About (2E,5Z)-5-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one iodide

(2E,5Z)-5-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one iodide (PubChem CID 135506409) has the molecular formula C25H26IN3O3S3 and a molecular weight of 639.61 g/mol. Its IUPAC name is (2E,5Z)-5-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one iodide.

Molecular Properties

• Compound Name: (2E,5Z)-5-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one iodide
• PubChem CID: 135506409
• Molecular Formula: C25H26IN3O3S3
• Molecular Weight: 639.61 g/mol
• Exact Mass: 639.02
• IUPAC Name: (2E,5Z)-5-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one iodide
• SMILES: CCn1c(=O)/c(=C2/Sc3cc(OC)c(OC)cc3N2C)s/c1=C/c1sc2ccccc2[n+]1CC.[I-]
• InChI: InChI=1S/C25H26N3O3S3.HI/c1-6-27-15-10-8-9-11-19(15)32-21(27)14-22-28(7-2)24(29)23(34-22)25-26(3)16-12-17(30-4)18(31-5)13-20(16)33-25;/h8-14H,6-7H2,1-5H3;1H/q+1;/p-1/b25-23-
• InChIKey: ODQJGJDPQDZIAT-ADYMNVQMSA-M
• XLogP: 0.61
• TPSA: 47.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.61
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 (2E,5Z)-5-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one iodide?

The IUPAC name of (2E,5Z)-5-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one iodide (CID 135506409) is (2E,5Z)-5-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one iodide.

What is the SMILES notation for (2E,5Z)-5-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one iodide?

The canonical SMILES for (2E,5Z)-5-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one iodide is CCn1c(=O)/c(=C2/Sc3cc(OC)c(OC)cc3N2C)s/c1=C/c1sc2ccccc2[n+]1CC.[I-].

What is the InChIKey of (2E,5Z)-5-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one iodide?

The InChIKey is ODQJGJDPQDZIAT-ADYMNVQMSA-M. The full InChI is InChI=1S/C25H26N3O3S3.HI/c1-6-27-15-10-8-9-11-19(15)32-21(27)14-22-28(7-2)24(29)23(34-22)25-26(3)16-12-17(30-4)18(31-5)13-20(16)33-25;/h8-14H,6-7H2,1-5H3;1H/q+1;/p-1/b25-23-;.

What are the key properties of (2E,5Z)-5-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one iodide?

(2E,5Z)-5-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one iodide has a molecular weight of 639.61 g/mol, XLogP of 0.61, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5Z)-5-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one iodide is sourced from PubChem (CID 135506409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).