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

C22H22ClN3OS2 — CID 85326239

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

2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one chloride (PubChem CID 85326239) has the molecular formula C22H22ClN3OS2 and a molecular weight of 444.03 g/mol. Its IUPAC name is 2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one chloride.

Molecular Properties

• Compound Name: 2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one chloride
• PubChem CID: 85326239
• Molecular Formula: C22H22ClN3OS2
• Molecular Weight: 444.03 g/mol
• Exact Mass: 443.09
• IUPAC Name: 2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one chloride
• SMILES: C=CCn1c(=Cc2cccc[n+]2CC)sc(=C2Sc3ccccc3N2C)c1=O.[Cl-]
• InChI: InChI=1S/C22H22N3OS2.ClH/c1-4-13-25-19(15-16-10-8-9-14-24(16)5-2)28-20(21(25)26)22-23(3)17-11-6-7-12-18(17)27-22;/h4,6-12,14-15H,1,5,13H2,2-3H3;1H/q+1;/p-1
• InChIKey: DZXRYXJGXSYZNG-UHFFFAOYSA-M
• XLogP: -0.46
• TPSA: 29.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.03
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one chloride?

The IUPAC name of 2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one chloride (CID 85326239) is 2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one chloride.

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

The canonical SMILES for 2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one chloride is C=CCn1c(=Cc2cccc[n+]2CC)sc(=C2Sc3ccccc3N2C)c1=O.[Cl-].

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

The InChIKey is DZXRYXJGXSYZNG-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H22N3OS2.ClH/c1-4-13-25-19(15-16-10-8-9-14-24(16)5-2)28-20(21(25)26)22-23(3)17-11-6-7-12-18(17)27-22;/h4,6-12,14-15H,1,5,13H2,2-3H3;1H/q+1;/p-1.

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

2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one chloride has a molecular weight of 444.03 g/mol, XLogP of -0.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one chloride is sourced from PubChem (CID 85326239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).