2-[2-[(2Z)-2-[[(7E)-7-[[3-[2-(carboxymethoxy)ethyl]-5-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-methyl-1,3-benzothiazol-3-yl]ethoxy]acetate

C36H38N2O6S3 — CID 58881614

About 2-[2-[(2Z)-2-[[(7E)-7-[[3-[2-(carboxymethoxy)ethyl]-5-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-methyl-1,3-benzothiazol-3-yl]ethoxy]acetate

2-[2-[(2Z)-2-[[(7E)-7-[[3-[2-(carboxymethoxy)ethyl]-5-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-methyl-1,3-benzothiazol-3-yl]ethoxy]acetate (PubChem CID 58881614) has the molecular formula C36H38N2O6S3 and a molecular weight of 690.91 g/mol. Its IUPAC name is 2-[2-[(2Z)-2-[[(7E)-7-[[3-[2-(carboxymethoxy)ethyl]-5-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-methyl-1,3-benzothiazol-3-yl]ethoxy]acetate.

Molecular Properties

• Compound Name: 2-[2-[(2Z)-2-[[(7E)-7-[[3-[2-(carboxymethoxy)ethyl]-5-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-methyl-1,3-benzothiazol-3-yl]ethoxy]acetate
• PubChem CID: 58881614
• Molecular Formula: C36H38N2O6S3
• Molecular Weight: 690.91 g/mol
• Exact Mass: 690.19
• IUPAC Name: 2-[2-[(2Z)-2-[[(7E)-7-[[3-[2-(carboxymethoxy)ethyl]-5-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-methyl-1,3-benzothiazol-3-yl]ethoxy]acetate
• SMILES: CSc1ccc2sc(/C=C3/C=C4C=C(/C=C5\Sc6ccc(C)cc6N5CCOCC(=O)[O-])CCC4CC3)[n+](CCOCC(=O)O)c2c1
• InChI: InChI=1S/C36H38N2O6S3/c1-23-3-9-31-29(15-23)37(11-13-43-21-35(39)40)33(46-31)18-24-4-6-26-7-5-25(17-27(26)16-24)19-34-38(12-14-44-22-36(41)42)30-20-28(45-2)8-10-32(30)47-34/h3,8-10,15-20,26H,4-7,11-14,21-22H2,1-2H3,(H-,39,40,41,42)
• InChIKey: XNQXGAVZSTWVSW-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 103.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.91
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2Z)-2-[[(7E)-7-[[3-[2-(carboxymethoxy)ethyl]-5-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-methyl-1,3-benzothiazol-3-yl]ethoxy]acetate?

The IUPAC name of 2-[2-[(2Z)-2-[[(7E)-7-[[3-[2-(carboxymethoxy)ethyl]-5-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-methyl-1,3-benzothiazol-3-yl]ethoxy]acetate (CID 58881614) is 2-[2-[(2Z)-2-[[(7E)-7-[[3-[2-(carboxymethoxy)ethyl]-5-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-methyl-1,3-benzothiazol-3-yl]ethoxy]acetate.

What is the SMILES notation for 2-[2-[(2Z)-2-[[(7E)-7-[[3-[2-(carboxymethoxy)ethyl]-5-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-methyl-1,3-benzothiazol-3-yl]ethoxy]acetate?

The canonical SMILES for 2-[2-[(2Z)-2-[[(7E)-7-[[3-[2-(carboxymethoxy)ethyl]-5-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-methyl-1,3-benzothiazol-3-yl]ethoxy]acetate is CSc1ccc2sc(/C=C3/C=C4C=C(/C=C5\Sc6ccc(C)cc6N5CCOCC(=O)[O-])CCC4CC3)[n+](CCOCC(=O)O)c2c1.

What is the InChIKey of 2-[2-[(2Z)-2-[[(7E)-7-[[3-[2-(carboxymethoxy)ethyl]-5-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-methyl-1,3-benzothiazol-3-yl]ethoxy]acetate?

The InChIKey is XNQXGAVZSTWVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O6S3/c1-23-3-9-31-29(15-23)37(11-13-43-21-35(39)40)33(46-31)18-24-4-6-26-7-5-25(17-27(26)16-24)19-34-38(12-14-44-22-36(41)42)30-20-28(45-2)8-10-32(30)47-34/h3,8-10,15-20,26H,4-7,11-14,21-22H2,1-2H3,(H-,39,40,41,42).

What are the key properties of 2-[2-[(2Z)-2-[[(7E)-7-[[3-[2-(carboxymethoxy)ethyl]-5-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-methyl-1,3-benzothiazol-3-yl]ethoxy]acetate?

2-[2-[(2Z)-2-[[(7E)-7-[[3-[2-(carboxymethoxy)ethyl]-5-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-methyl-1,3-benzothiazol-3-yl]ethoxy]acetate has a molecular weight of 690.91 g/mol, XLogP of 5.98, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2Z)-2-[[(7E)-7-[[3-[2-(carboxymethoxy)ethyl]-5-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-methyl-1,3-benzothiazol-3-yl]ethoxy]acetate is sourced from PubChem (CID 58881614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).