3-[2-[2-[(3-ethyl-5,6-dimethyl-5H-telluropyrano[2,3-d][1,3]thiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid hydroxide

C25H32N2O4S3Te — CID 88686000

About 3-[2-[2-[(3-ethyl-5,6-dimethyl-5H-telluropyrano[2,3-d][1,3]thiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid hydroxide

3-[2-[2-[(3-ethyl-5,6-dimethyl-5H-telluropyrano[2,3-d][1,3]thiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid hydroxide (PubChem CID 88686000) has the molecular formula C25H32N2O4S3Te and a molecular weight of 648.34 g/mol. Its IUPAC name is 3-[2-[2-[(3-ethyl-5,6-dimethyl-5H-telluropyrano[2,3-d][1,3]thiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid hydroxide.

Molecular Properties

• Compound Name: 3-[2-[2-[(3-ethyl-5,6-dimethyl-5H-telluropyrano[2,3-d][1,3]thiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid hydroxide
• PubChem CID: 88686000
• Molecular Formula: C25H32N2O4S3Te
• Molecular Weight: 648.34 g/mol
• Exact Mass: 650.06
• IUPAC Name: 3-[2-[2-[(3-ethyl-5,6-dimethyl-5H-telluropyrano[2,3-d][1,3]thiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid hydroxide
• SMILES: CCC(=Cc1sc2c([n+]1CC)[Te]C(C)C(C)=C2)C=C1Sc2ccccc2N1CCCS(=O)(=O)O.[OH-]
• InChI: InChI=1S/C25H30N2O3S3Te.H2O/c1-5-19(15-23-26(6-2)25-22(32-23)14-17(3)18(4)34-25)16-24-27(12-9-13-33(28,29)30)20-10-7-8-11-21(20)31-24;/h7-8,10-11,14-16,18H,5-6,9,12-13H2,1-4H3;1H2
• InChIKey: UADZNIRLHKCWDD-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 91.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.34
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 3-[2-[2-[(3-ethyl-5,6-dimethyl-5H-telluropyrano[2,3-d][1,3]thiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid hydroxide?

The IUPAC name of 3-[2-[2-[(3-ethyl-5,6-dimethyl-5H-telluropyrano[2,3-d][1,3]thiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid hydroxide (CID 88686000) is 3-[2-[2-[(3-ethyl-5,6-dimethyl-5H-telluropyrano[2,3-d][1,3]thiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid hydroxide.

What is the SMILES notation for 3-[2-[2-[(3-ethyl-5,6-dimethyl-5H-telluropyrano[2,3-d][1,3]thiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid hydroxide?

The canonical SMILES for 3-[2-[2-[(3-ethyl-5,6-dimethyl-5H-telluropyrano[2,3-d][1,3]thiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid hydroxide is CCC(=Cc1sc2c([n+]1CC)[Te]C(C)C(C)=C2)C=C1Sc2ccccc2N1CCCS(=O)(=O)O.[OH-].

What is the InChIKey of 3-[2-[2-[(3-ethyl-5,6-dimethyl-5H-telluropyrano[2,3-d][1,3]thiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid hydroxide?

The InChIKey is UADZNIRLHKCWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3S3Te.H2O/c1-5-19(15-23-26(6-2)25-22(32-23)14-17(3)18(4)34-25)16-24-27(12-9-13-33(28,29)30)20-10-7-8-11-21(20)31-24;/h7-8,10-11,14-16,18H,5-6,9,12-13H2,1-4H3;1H2.

What are the key properties of 3-[2-[2-[(3-ethyl-5,6-dimethyl-5H-telluropyrano[2,3-d][1,3]thiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid hydroxide?

3-[2-[2-[(3-ethyl-5,6-dimethyl-5H-telluropyrano[2,3-d][1,3]thiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid hydroxide has a molecular weight of 648.34 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[(3-ethyl-5,6-dimethyl-5H-telluropyrano[2,3-d][1,3]thiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid hydroxide is sourced from PubChem (CID 88686000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).