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

C30H29N3O5S4 — CID 85155753

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

3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate (PubChem CID 85155753) has the molecular formula C30H29N3O5S4 and a molecular weight of 639.85 g/mol. Its IUPAC name is 3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate
• PubChem CID: 85155753
• Molecular Formula: C30H29N3O5S4
• Molecular Weight: 639.85 g/mol
• Exact Mass: 639.10
• IUPAC Name: 3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-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(OC)cc3N2C)c1=O.Cc1ccc(S(=O)(=O)[O-])cc1
• InChI: InChI=1S/C23H22N3O2S3.C7H8O3S/c1-5-26-20(13-19-24(2)15-8-6-7-9-17(15)29-19)31-21(22(26)27)23-25(3)16-12-14(28-4)10-11-18(16)30-23;1-6-2-4-7(5-3-6)11(8,9)10/h6-13H,5H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
• InChIKey: ULQRFVKDPIOOIL-UHFFFAOYSA-M
• XLogP: 4.01
• TPSA: 95.55 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.85
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate (CID 85155753) is 3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate.

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

The canonical SMILES for 3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-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(OC)cc3N2C)c1=O.Cc1ccc(S(=O)(=O)[O-])cc1.

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

The InChIKey is ULQRFVKDPIOOIL-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H22N3O2S3.C7H8O3S/c1-5-26-20(13-19-24(2)15-8-6-7-9-17(15)29-19)31-21(22(26)27)23-25(3)16-12-14(28-4)10-11-18(16)30-23;1-6-2-4-7(5-3-6)11(8,9)10/h6-13H,5H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.

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

3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate has a molecular weight of 639.85 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate is sourced from PubChem (CID 85155753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).