3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-[3-[(4-iodophenyl)methyl]-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one

C27H25IN3OS2+ — CID 72784200

About 3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-[3-[(4-iodophenyl)methyl]-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one

3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-[3-[(4-iodophenyl)methyl]-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one (PubChem CID 72784200) has the molecular formula C27H25IN3OS2+ and a molecular weight of 598.56 g/mol. Its IUPAC name is 3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-[3-[(4-iodophenyl)methyl]-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-[3-[(4-iodophenyl)methyl]-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one
• PubChem CID: 72784200
• Molecular Formula: C27H25IN3OS2+
• Molecular Weight: 598.56 g/mol
• Exact Mass: 598.05
• IUPAC Name: 3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-[3-[(4-iodophenyl)methyl]-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one
• SMILES: CCn1c(=Cc2cccc[n+]2CC)sc(=C2Sc3ccccc3N2Cc2ccc(I)cc2)c1=O
• InChI: InChI=1S/C27H25IN3OS2/c1-3-29-16-8-7-9-21(29)17-24-30(4-2)26(32)25(34-24)27-31(18-19-12-14-20(28)15-13-19)22-10-5-6-11-23(22)33-27/h5-17H,3-4,18H2,1-2H3/q+1
• InChIKey: LFSVRRUJWATNNX-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 29.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.56
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-[3-[(4-iodophenyl)methyl]-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-[3-[(4-iodophenyl)methyl]-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one (CID 72784200) is 3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-[3-[(4-iodophenyl)methyl]-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-[3-[(4-iodophenyl)methyl]-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for 3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-[3-[(4-iodophenyl)methyl]-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one is CCn1c(=Cc2cccc[n+]2CC)sc(=C2Sc3ccccc3N2Cc2ccc(I)cc2)c1=O.

What is the InChIKey of 3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-[3-[(4-iodophenyl)methyl]-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one?

The InChIKey is LFSVRRUJWATNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25IN3OS2/c1-3-29-16-8-7-9-21(29)17-24-30(4-2)26(32)25(34-24)27-31(18-19-12-14-20(28)15-13-19)22-10-5-6-11-23(22)33-27/h5-17H,3-4,18H2,1-2H3/q+1.

What are the key properties of 3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-[3-[(4-iodophenyl)methyl]-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one?

3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-[3-[(4-iodophenyl)methyl]-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one has a molecular weight of 598.56 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-[3-[(4-iodophenyl)methyl]-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 72784200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).