3-[5-methoxy-2-[2-[(3-methyl-5-methylsulfanyl-5H-telluropyrano[2,3-d][1,3]thiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid hydroxide

C24H30N2O5S4Te — CID 88686349

About 3-[5-methoxy-2-[2-[(3-methyl-5-methylsulfanyl-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-[5-methoxy-2-[2-[(3-methyl-5-methylsulfanyl-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 88686349) has the molecular formula C24H30N2O5S4Te and a molecular weight of 682.38 g/mol. Its IUPAC name is 3-[5-methoxy-2-[2-[(3-methyl-5-methylsulfanyl-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-[5-methoxy-2-[2-[(3-methyl-5-methylsulfanyl-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: 88686349
• Molecular Formula: C24H30N2O5S4Te
• Molecular Weight: 682.38 g/mol
• Exact Mass: 684.01
• IUPAC Name: 3-[5-methoxy-2-[2-[(3-methyl-5-methylsulfanyl-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+]1C)[Te]C(SC)C=C2)C=C1Sc2ccc(OC)cc2N1CCCS(=O)(=O)O.[OH-]
• InChI: InChI=1S/C24H28N2O4S4Te.H2O/c1-5-16(13-21-25(2)24-20(33-21)9-10-23(31-4)35-24)14-22-26(11-6-12-34(27,28)29)18-15-17(30-3)7-8-19(18)32-22;/h7-10,13-15,23H,5-6,11-12H2,1-4H3;1H2
• InChIKey: JLZVBNNXKWCSGC-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 100.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.38
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[5-methoxy-2-[2-[(3-methyl-5-methylsulfanyl-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-[5-methoxy-2-[2-[(3-methyl-5-methylsulfanyl-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 88686349) is 3-[5-methoxy-2-[2-[(3-methyl-5-methylsulfanyl-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-[5-methoxy-2-[2-[(3-methyl-5-methylsulfanyl-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-[5-methoxy-2-[2-[(3-methyl-5-methylsulfanyl-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+]1C)[Te]C(SC)C=C2)C=C1Sc2ccc(OC)cc2N1CCCS(=O)(=O)O.[OH-].

What is the InChIKey of 3-[5-methoxy-2-[2-[(3-methyl-5-methylsulfanyl-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 JLZVBNNXKWCSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S4Te.H2O/c1-5-16(13-21-25(2)24-20(33-21)9-10-23(31-4)35-24)14-22-26(11-6-12-34(27,28)29)18-15-17(30-3)7-8-19(18)32-22;/h7-10,13-15,23H,5-6,11-12H2,1-4H3;1H2.

What are the key properties of 3-[5-methoxy-2-[2-[(3-methyl-5-methylsulfanyl-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-[5-methoxy-2-[2-[(3-methyl-5-methylsulfanyl-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 682.38 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-methoxy-2-[2-[(3-methyl-5-methylsulfanyl-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 88686349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).