3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-5-methyl-5H-telluropyrano[2,3-d][1,3]thiazol-3-ium perchlorate

C22H25ClN2O4S2Te — CID 88685632

About 3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-5-methyl-5H-telluropyrano[2,3-d][1,3]thiazol-3-ium perchlorate

3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-5-methyl-5H-telluropyrano[2,3-d][1,3]thiazol-3-ium perchlorate (PubChem CID 88685632) has the molecular formula C22H25ClN2O4S2Te and a molecular weight of 608.64 g/mol. Its IUPAC name is 3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-5-methyl-5H-telluropyrano[2,3-d][1,3]thiazol-3-ium perchlorate.

Molecular Properties

• Compound Name: 3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-5-methyl-5H-telluropyrano[2,3-d][1,3]thiazol-3-ium perchlorate
• PubChem CID: 88685632
• Molecular Formula: C22H25ClN2O4S2Te
• Molecular Weight: 608.64 g/mol
• Exact Mass: 610.00
• IUPAC Name: 3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-5-methyl-5H-telluropyrano[2,3-d][1,3]thiazol-3-ium perchlorate
• SMILES: CCN1C(=CC(C)=Cc2sc3c([n+]2CC)[Te]C(C)C=C3)Sc2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C22H25N2S2Te.ClHO4/c1-5-23-17-9-7-8-10-18(17)25-20(23)13-15(3)14-21-24(6-2)22-19(26-21)12-11-16(4)27-22;2-1(3,4)5/h7-14,16H,5-6H2,1-4H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: YLLXLRYWLFKUEU-UHFFFAOYSA-M
• XLogP: 0.34
• TPSA: 99.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.64
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-5-methyl-5H-telluropyrano[2,3-d][1,3]thiazol-3-ium perchlorate?

The IUPAC name of 3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-5-methyl-5H-telluropyrano[2,3-d][1,3]thiazol-3-ium perchlorate (CID 88685632) is 3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-5-methyl-5H-telluropyrano[2,3-d][1,3]thiazol-3-ium perchlorate.

What is the SMILES notation for 3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-5-methyl-5H-telluropyrano[2,3-d][1,3]thiazol-3-ium perchlorate?

The canonical SMILES for 3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-5-methyl-5H-telluropyrano[2,3-d][1,3]thiazol-3-ium perchlorate is CCN1C(=CC(C)=Cc2sc3c([n+]2CC)[Te]C(C)C=C3)Sc2ccccc21.[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of 3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-5-methyl-5H-telluropyrano[2,3-d][1,3]thiazol-3-ium perchlorate?

The InChIKey is YLLXLRYWLFKUEU-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H25N2S2Te.ClHO4/c1-5-23-17-9-7-8-10-18(17)25-20(23)13-15(3)14-21-24(6-2)22-19(26-21)12-11-16(4)27-22;2-1(3,4)5/h7-14,16H,5-6H2,1-4H3;(H,2,3,4,5)/q+1;/p-1.

What are the key properties of 3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-5-methyl-5H-telluropyrano[2,3-d][1,3]thiazol-3-ium perchlorate?

3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-5-methyl-5H-telluropyrano[2,3-d][1,3]thiazol-3-ium perchlorate has a molecular weight of 608.64 g/mol, XLogP of 0.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-5-methyl-5H-telluropyrano[2,3-d][1,3]thiazol-3-ium perchlorate is sourced from PubChem (CID 88685632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).