(2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazole;4-methylbenzenesulfonate

C30H32N2O3S3 — CID 13008044

About (2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazole;4-methylbenzenesulfonate

(2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazole;4-methylbenzenesulfonate (PubChem CID 13008044) has the molecular formula C30H32N2O3S3 and a molecular weight of 564.80 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazole;4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: (2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazole;4-methylbenzenesulfonate
• PubChem CID: 13008044
• Molecular Formula: C30H32N2O3S3
• Molecular Weight: 564.80 g/mol
• Exact Mass: 564.16
• IUPAC Name: (2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazole;4-methylbenzenesulfonate
• SMILES: CCC(/C=C1\Sc2ccccc2N1CC)=C\c1sc2ccccc2[n+]1CC.Cc1ccc(S(=O)(=O)[O-])cc1
• InChI: InChI=1S/C23H25N2S2.C7H8O3S/c1-4-17(15-22-24(5-2)18-11-7-9-13-20(18)26-22)16-23-25(6-3)19-12-8-10-14-21(19)27-23;1-6-2-4-7(5-3-6)11(8,9)10/h7-16H,4-6H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
• InChIKey: SLSUKXBQBDQRTK-UHFFFAOYSA-M
• XLogP: 7.37
• TPSA: 64.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.80
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazole;4-methylbenzenesulfonate?

The IUPAC name of (2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazole;4-methylbenzenesulfonate (CID 13008044) is (2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazole;4-methylbenzenesulfonate.

What is the SMILES notation for (2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazole;4-methylbenzenesulfonate?

The canonical SMILES for (2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazole;4-methylbenzenesulfonate is CCC(/C=C1\Sc2ccccc2N1CC)=C\c1sc2ccccc2[n+]1CC.Cc1ccc(S(=O)(=O)[O-])cc1.

What is the InChIKey of (2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazole;4-methylbenzenesulfonate?

The InChIKey is SLSUKXBQBDQRTK-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H25N2S2.C7H8O3S/c1-4-17(15-22-24(5-2)18-11-7-9-13-20(18)26-22)16-23-25(6-3)19-12-8-10-14-21(19)27-23;1-6-2-4-7(5-3-6)11(8,9)10/h7-16H,4-6H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.

What are the key properties of (2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazole;4-methylbenzenesulfonate?

(2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazole;4-methylbenzenesulfonate has a molecular weight of 564.80 g/mol, XLogP of 7.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazole;4-methylbenzenesulfonate is sourced from PubChem (CID 13008044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).