(2Z,5E)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one

C21H19ClN3OS2+ — CID 58752160

About (2Z,5E)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one

(2Z,5E)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 58752160) has the molecular formula C21H19ClN3OS2+ and a molecular weight of 428.99 g/mol. Its IUPAC name is (2Z,5E)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2Z,5E)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
• PubChem CID: 58752160
• Molecular Formula: C21H19ClN3OS2+
• Molecular Weight: 428.99 g/mol
• Exact Mass: 428.07
• IUPAC Name: (2Z,5E)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
• SMILES: C=CCn1c(=O)/c(=C2\Sc3ccc(Cl)cc3N2C)s/c1=C\c1cccc[n+]1C
• InChI: InChI=1S/C21H19ClN3OS2/c1-4-10-25-18(13-15-7-5-6-11-23(15)2)28-19(20(25)26)21-24(3)16-12-14(22)8-9-17(16)27-21/h4-9,11-13H,1,10H2,2-3H3/q+1/b21-19+
• InChIKey: PEYUXAKETXUDGA-XUTLUUPISA-N
• XLogP: 2.71
• TPSA: 29.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.99
LogP ≤ 5	2.71
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 (2Z,5E)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?

The IUPAC name of (2Z,5E)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 58752160) is (2Z,5E)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one.

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

The canonical SMILES for (2Z,5E)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCn1c(=O)/c(=C2\Sc3ccc(Cl)cc3N2C)s/c1=C\c1cccc[n+]1C.

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

The InChIKey is PEYUXAKETXUDGA-XUTLUUPISA-N. The full InChI is InChI=1S/C21H19ClN3OS2/c1-4-10-25-18(13-15-7-5-6-11-23(15)2)28-19(20(25)26)21-24(3)16-12-14(22)8-9-17(16)27-21/h4-9,11-13H,1,10H2,2-3H3/q+1/b21-19+.

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

(2Z,5E)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 428.99 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5E)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 58752160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).