(2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one

C16H17N2OS2+ — CID 1115414

About (2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one

(2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 1115414) has the molecular formula C16H17N2OS2+ and a molecular weight of 317.46 g/mol. Its IUPAC name is (2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
• PubChem CID: 1115414
• Molecular Formula: C16H17N2OS2+
• Molecular Weight: 317.46 g/mol
• Exact Mass: 317.08
• IUPAC Name: (2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)CS/C1=C\c1sc2ccccc2[n+]1CC
• InChI: InChI=1S/C16H17N2OS2/c1-3-9-18-14(19)11-20-15(18)10-16-17(4-2)12-7-5-6-8-13(12)21-16/h3,5-8,10H,1,4,9,11H2,2H3/q+1
• InChIKey: KTEAAWYKHAYNMV-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 24.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	317.46
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?

The IUPAC name of (2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 1115414) is (2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one.

What is the SMILES notation for (2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?

The canonical SMILES for (2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)CS/C1=C\c1sc2ccccc2[n+]1CC.

What is the InChIKey of (2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?

The InChIKey is KTEAAWYKHAYNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N2OS2/c1-3-9-18-14(19)11-20-15(18)10-16-17(4-2)12-7-5-6-8-13(12)21-16/h3,5-8,10H,1,4,9,11H2,2H3/q+1.

What are the key properties of (2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?

(2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 317.46 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 1115414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).