N-[[(2E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-phenylacetamide

C24H24N3O2S2+ — CID 135887982

About N-[[(2E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-phenylacetamide

N-[[(2E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-phenylacetamide (PubChem CID 135887982) has the molecular formula C24H24N3O2S2+ and a molecular weight of 450.61 g/mol. Its IUPAC name is N-[[(2E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-phenylacetamide.

Molecular Properties

• Compound Name: N-[[(2E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-phenylacetamide
• PubChem CID: 135887982
• Molecular Formula: C24H24N3O2S2+
• Molecular Weight: 450.61 g/mol
• Exact Mass: 450.13
• IUPAC Name: N-[[(2E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-phenylacetamide
• SMILES: CCn1c(=O)c(=CN(C(C)=O)c2ccccc2)s/c1=C/c1sc2ccccc2[n+]1CC
• InChI: InChI=1S/C24H24N3O2S2/c1-4-25-19-13-9-10-14-20(19)30-22(25)15-23-26(5-2)24(29)21(31-23)16-27(17(3)28)18-11-7-6-8-12-18/h6-16H,4-5H2,1-3H3/q+1
• InChIKey: FTJVQOXKIONHDT-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 46.19 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.61
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(2E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-phenylacetamide?

The IUPAC name of N-[[(2E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-phenylacetamide (CID 135887982) is N-[[(2E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-phenylacetamide.

What is the SMILES notation for N-[[(2E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-phenylacetamide?

The canonical SMILES for N-[[(2E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-phenylacetamide is CCn1c(=O)c(=CN(C(C)=O)c2ccccc2)s/c1=C/c1sc2ccccc2[n+]1CC.

What is the InChIKey of N-[[(2E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-phenylacetamide?

The InChIKey is FTJVQOXKIONHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N3O2S2/c1-4-25-19-13-9-10-14-20(19)30-22(25)15-23-26(5-2)24(29)21(31-23)16-27(17(3)28)18-11-7-6-8-12-18/h6-16H,4-5H2,1-3H3/q+1.

What are the key properties of N-[[(2E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-phenylacetamide?

N-[[(2E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-phenylacetamide has a molecular weight of 450.61 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-phenylacetamide is sourced from PubChem (CID 135887982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).