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

C27H27N3O4S3 — CID 10166261

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

(2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate (PubChem CID 10166261) has the molecular formula C27H27N3O4S3 and a molecular weight of 553.73 g/mol. Its IUPAC name is (2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: (2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate
• PubChem CID: 10166261
• Molecular Formula: C27H27N3O4S3
• Molecular Weight: 553.73 g/mol
• Exact Mass: 553.12
• IUPAC Name: (2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate
• SMILES: CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1cc[n+](C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
• InChI: InChI=1S/C20H20N3OS2.C7H8O3S/c1-4-23-17(13-14-9-11-21(2)12-10-14)26-18(19(23)24)20-22(3)15-7-5-6-8-16(15)25-20;1-6-2-4-7(5-3-6)11(8,9)10/h5-13H,4H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b20-18+
• InChIKey: RKFHVHJFGBIRCO-KPJFUTMLSA-M
• XLogP: 2.79
• TPSA: 86.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.73
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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 (2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate?

The IUPAC name of (2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate (CID 10166261) is (2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate.

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

The canonical SMILES for (2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate is CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1cc[n+](C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.

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

The InChIKey is RKFHVHJFGBIRCO-KPJFUTMLSA-M. The full InChI is InChI=1S/C20H20N3OS2.C7H8O3S/c1-4-23-17(13-14-9-11-21(2)12-10-14)26-18(19(23)24)20-22(3)15-7-5-6-8-16(15)25-20;1-6-2-4-7(5-3-6)11(8,9)10/h5-13H,4H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b20-18+;.

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

(2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate has a molecular weight of 553.73 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate is sourced from PubChem (CID 10166261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).