2-[2-[2-[[7-[[3-[2-(carboxymethylsulfonyl)ethyl]-6-phenylsulfanyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-thiophen-2-yl-1,3-benzothiazol-3-yl]ethylsulfonyl]acetic acid

C44H41N2O8S6+ — CID 72591240

About 2-[2-[2-[[7-[[3-[2-(carboxymethylsulfonyl)ethyl]-6-phenylsulfanyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-thiophen-2-yl-1,3-benzothiazol-3-yl]ethylsulfonyl]acetic acid

2-[2-[2-[[7-[[3-[2-(carboxymethylsulfonyl)ethyl]-6-phenylsulfanyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-thiophen-2-yl-1,3-benzothiazol-3-yl]ethylsulfonyl]acetic acid (PubChem CID 72591240) has the molecular formula C44H41N2O8S6+ and a molecular weight of 918.22 g/mol. Its IUPAC name is 2-[2-[2-[[7-[[3-[2-(carboxymethylsulfonyl)ethyl]-6-phenylsulfanyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-thiophen-2-yl-1,3-benzothiazol-3-yl]ethylsulfonyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[[7-[[3-[2-(carboxymethylsulfonyl)ethyl]-6-phenylsulfanyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-thiophen-2-yl-1,3-benzothiazol-3-yl]ethylsulfonyl]acetic acid
• PubChem CID: 72591240
• Molecular Formula: C44H41N2O8S6+
• Molecular Weight: 918.22 g/mol
• Exact Mass: 917.12
• IUPAC Name: 2-[2-[2-[[7-[[3-[2-(carboxymethylsulfonyl)ethyl]-6-phenylsulfanyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-thiophen-2-yl-1,3-benzothiazol-3-yl]ethylsulfonyl]acetic acid
• SMILES: O=C(O)CS(=O)(=O)CCN1C(=CC2=CC3=CC(=Cc4sc5cc(Sc6ccccc6)ccc5[n+]4CCS(=O)(=O)CC(=O)O)CCC3CC2)Sc2cc(-c3cccs3)ccc21
• InChI: InChI=1S/C44H40N2O8S6/c47-43(48)27-59(51,52)19-16-45-36-14-12-32(38-7-4-18-55-38)25-39(36)57-41(45)23-29-8-10-31-11-9-30(22-33(31)21-29)24-42-46(17-20-60(53,54)28-44(49)50)37-15-13-35(26-40(37)58-42)56-34-5-2-1-3-6-34/h1-7,12-15,18,21-26,31H,8-11,16-17,19-20,27-28H2,(H-,47,48,49,50)/p+1
• InChIKey: JALHHYXWFFAKCC-UHFFFAOYSA-O
• XLogP: 8.96
• TPSA: 150.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.22
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[7-[[3-[2-(carboxymethylsulfonyl)ethyl]-6-phenylsulfanyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-thiophen-2-yl-1,3-benzothiazol-3-yl]ethylsulfonyl]acetic acid?

The IUPAC name of 2-[2-[2-[[7-[[3-[2-(carboxymethylsulfonyl)ethyl]-6-phenylsulfanyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-thiophen-2-yl-1,3-benzothiazol-3-yl]ethylsulfonyl]acetic acid (CID 72591240) is 2-[2-[2-[[7-[[3-[2-(carboxymethylsulfonyl)ethyl]-6-phenylsulfanyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-thiophen-2-yl-1,3-benzothiazol-3-yl]ethylsulfonyl]acetic acid.

What is the SMILES notation for 2-[2-[2-[[7-[[3-[2-(carboxymethylsulfonyl)ethyl]-6-phenylsulfanyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-thiophen-2-yl-1,3-benzothiazol-3-yl]ethylsulfonyl]acetic acid?

The canonical SMILES for 2-[2-[2-[[7-[[3-[2-(carboxymethylsulfonyl)ethyl]-6-phenylsulfanyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-thiophen-2-yl-1,3-benzothiazol-3-yl]ethylsulfonyl]acetic acid is O=C(O)CS(=O)(=O)CCN1C(=CC2=CC3=CC(=Cc4sc5cc(Sc6ccccc6)ccc5[n+]4CCS(=O)(=O)CC(=O)O)CCC3CC2)Sc2cc(-c3cccs3)ccc21.

What is the InChIKey of 2-[2-[2-[[7-[[3-[2-(carboxymethylsulfonyl)ethyl]-6-phenylsulfanyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-thiophen-2-yl-1,3-benzothiazol-3-yl]ethylsulfonyl]acetic acid?

The InChIKey is JALHHYXWFFAKCC-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H40N2O8S6/c47-43(48)27-59(51,52)19-16-45-36-14-12-32(38-7-4-18-55-38)25-39(36)57-41(45)23-29-8-10-31-11-9-30(22-33(31)21-29)24-42-46(17-20-60(53,54)28-44(49)50)37-15-13-35(26-40(37)58-42)56-34-5-2-1-3-6-34/h1-7,12-15,18,21-26,31H,8-11,16-17,19-20,27-28H2,(H-,47,48,49,50)/p+1.

What are the key properties of 2-[2-[2-[[7-[[3-[2-(carboxymethylsulfonyl)ethyl]-6-phenylsulfanyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-thiophen-2-yl-1,3-benzothiazol-3-yl]ethylsulfonyl]acetic acid?

2-[2-[2-[[7-[[3-[2-(carboxymethylsulfonyl)ethyl]-6-phenylsulfanyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-thiophen-2-yl-1,3-benzothiazol-3-yl]ethylsulfonyl]acetic acid has a molecular weight of 918.22 g/mol, XLogP of 8.96, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[7-[[3-[2-(carboxymethylsulfonyl)ethyl]-6-phenylsulfanyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-thiophen-2-yl-1,3-benzothiazol-3-yl]ethylsulfonyl]acetic acid is sourced from PubChem (CID 72591240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).