5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate

C29H26ClN3O4S4 — CID 85124475

About 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate

5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate (PubChem CID 85124475) has the molecular formula C29H26ClN3O4S4 and a molecular weight of 644.27 g/mol. Its IUPAC name is 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate
• PubChem CID: 85124475
• Molecular Formula: C29H26ClN3O4S4
• Molecular Weight: 644.27 g/mol
• Exact Mass: 643.05
• IUPAC Name: 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate
• SMILES: CCn1c(=Cc2sc3ccccc3[n+]2C)sc(=C2Sc3ccc(Cl)cc3N2C)c1=O.Cc1ccc(S(=O)(=O)[O-])cc1
• InChI: InChI=1S/C22H19ClN3OS3.C7H8O3S/c1-4-26-19(12-18-24(2)14-7-5-6-8-16(14)28-18)30-20(21(26)27)22-25(3)15-11-13(23)9-10-17(15)29-22;1-6-2-4-7(5-3-6)11(8,9)10/h5-12H,4H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
• InChIKey: BFNPKVJDVRCBRA-UHFFFAOYSA-M
• XLogP: 4.66
• TPSA: 86.32 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.27
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate?

The IUPAC name of 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate (CID 85124475) is 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate.

What is the SMILES notation for 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate?

The canonical SMILES for 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate is CCn1c(=Cc2sc3ccccc3[n+]2C)sc(=C2Sc3ccc(Cl)cc3N2C)c1=O.Cc1ccc(S(=O)(=O)[O-])cc1.

What is the InChIKey of 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate?

The InChIKey is BFNPKVJDVRCBRA-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H19ClN3OS3.C7H8O3S/c1-4-26-19(12-18-24(2)14-7-5-6-8-16(14)28-18)30-20(21(26)27)22-25(3)15-11-13(23)9-10-17(15)29-22;1-6-2-4-7(5-3-6)11(8,9)10/h5-12H,4H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.

What are the key properties of 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate?

5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate has a molecular weight of 644.27 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate is sourced from PubChem (CID 85124475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).