methyl 2-[(2Z,5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate

C21H20N3O3S2+ — CID 90385393

About methyl 2-[(2Z,5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate

methyl 2-[(2Z,5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 90385393) has the molecular formula C21H20N3O3S2+ and a molecular weight of 426.54 g/mol. Its IUPAC name is methyl 2-[(2Z,5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(2Z,5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 90385393
• Molecular Formula: C21H20N3O3S2+
• Molecular Weight: 426.54 g/mol
• Exact Mass: 426.09
• IUPAC Name: methyl 2-[(2Z,5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate
• SMILES: COC(=O)Cn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1cccc[n+]1C
• InChI: InChI=1S/C21H20N3O3S2/c1-22-11-7-6-8-14(22)12-17-24(13-18(25)27-3)20(26)19(29-17)21-23(2)15-9-4-5-10-16(15)28-21/h4-12H,13H2,1-3H3/q+1/b21-19+
• InChIKey: UKYFALVUVNPFNQ-XUTLUUPISA-N
• XLogP: 1.04
• TPSA: 55.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.54
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-[(2Z,5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate (CID 90385393) is methyl 2-[(2Z,5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate.

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

The canonical SMILES for methyl 2-[(2Z,5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate is COC(=O)Cn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1cccc[n+]1C.

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

The InChIKey is UKYFALVUVNPFNQ-XUTLUUPISA-N. The full InChI is InChI=1S/C21H20N3O3S2/c1-22-11-7-6-8-14(22)12-17-24(13-18(25)27-3)20(26)19(29-17)21-23(2)15-9-4-5-10-16(15)28-21/h4-12H,13H2,1-3H3/q+1/b21-19+.

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

methyl 2-[(2Z,5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 426.54 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2Z,5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 90385393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).