3-[2-[2-[[7-[(3-ethyl-6,7-dihydrothieno[2,3-f][1,3]benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-5-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl]ethynylsulfanyloxy]propane-1-sulfonic acid

C36H37N2O4S6+ — CID 74061369

About 3-[2-[2-[[7-[(3-ethyl-6,7-dihydrothieno[2,3-f][1,3]benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-5-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl]ethynylsulfanyloxy]propane-1-sulfonic acid

3-[2-[2-[[7-[(3-ethyl-6,7-dihydrothieno[2,3-f][1,3]benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-5-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl]ethynylsulfanyloxy]propane-1-sulfonic acid (PubChem CID 74061369) has the molecular formula C36H37N2O4S6+ and a molecular weight of 754.10 g/mol. Its IUPAC name is 3-[2-[2-[[7-[(3-ethyl-6,7-dihydrothieno[2,3-f][1,3]benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-5-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl]ethynylsulfanyloxy]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[[7-[(3-ethyl-6,7-dihydrothieno[2,3-f][1,3]benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-5-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl]ethynylsulfanyloxy]propane-1-sulfonic acid
• PubChem CID: 74061369
• Molecular Formula: C36H37N2O4S6+
• Molecular Weight: 754.10 g/mol
• Exact Mass: 753.11
• IUPAC Name: 3-[2-[2-[[7-[(3-ethyl-6,7-dihydrothieno[2,3-f][1,3]benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-5-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl]ethynylsulfanyloxy]propane-1-sulfonic acid
• SMILES: CCN1C(=CC2=CC3=CC(=Cc4sc5ccc(SC)cc5[n+]4C#CSOCCCS(=O)(=O)O)CCC3CC2)Sc2cc3c(cc21)SCC3
• InChI: InChI=1S/C36H36N2O4S6/c1-3-37-31-23-33-27(11-14-44-33)21-34(31)47-35(37)19-24-5-7-26-8-6-25(18-28(26)17-24)20-36-38(12-15-45-42-13-4-16-48(39,40)41)30-22-29(43-2)9-10-32(30)46-36/h9-10,17-23,26H,3-8,11,13-14,16H2,1-2H3/p+1
• InChIKey: MWKISYUZRWXZMT-UHFFFAOYSA-O
• XLogP: 9.18
• TPSA: 70.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.10
LogP ≤ 5	9.18
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[[7-[(3-ethyl-6,7-dihydrothieno[2,3-f][1,3]benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-5-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl]ethynylsulfanyloxy]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[2-[[7-[(3-ethyl-6,7-dihydrothieno[2,3-f][1,3]benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-5-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl]ethynylsulfanyloxy]propane-1-sulfonic acid (CID 74061369) is 3-[2-[2-[[7-[(3-ethyl-6,7-dihydrothieno[2,3-f][1,3]benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-5-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl]ethynylsulfanyloxy]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-[2-[[7-[(3-ethyl-6,7-dihydrothieno[2,3-f][1,3]benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-5-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl]ethynylsulfanyloxy]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-[2-[[7-[(3-ethyl-6,7-dihydrothieno[2,3-f][1,3]benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-5-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl]ethynylsulfanyloxy]propane-1-sulfonic acid is CCN1C(=CC2=CC3=CC(=Cc4sc5ccc(SC)cc5[n+]4C#CSOCCCS(=O)(=O)O)CCC3CC2)Sc2cc3c(cc21)SCC3.

What is the InChIKey of 3-[2-[2-[[7-[(3-ethyl-6,7-dihydrothieno[2,3-f][1,3]benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-5-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl]ethynylsulfanyloxy]propane-1-sulfonic acid?

The InChIKey is MWKISYUZRWXZMT-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H36N2O4S6/c1-3-37-31-23-33-27(11-14-44-33)21-34(31)47-35(37)19-24-5-7-26-8-6-25(18-28(26)17-24)20-36-38(12-15-45-42-13-4-16-48(39,40)41)30-22-29(43-2)9-10-32(30)46-36/h9-10,17-23,26H,3-8,11,13-14,16H2,1-2H3/p+1.

What are the key properties of 3-[2-[2-[[7-[(3-ethyl-6,7-dihydrothieno[2,3-f][1,3]benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-5-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl]ethynylsulfanyloxy]propane-1-sulfonic acid?

3-[2-[2-[[7-[(3-ethyl-6,7-dihydrothieno[2,3-f][1,3]benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-5-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl]ethynylsulfanyloxy]propane-1-sulfonic acid has a molecular weight of 754.10 g/mol, XLogP of 9.18, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[[7-[(3-ethyl-6,7-dihydrothieno[2,3-f][1,3]benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-5-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl]ethynylsulfanyloxy]propane-1-sulfonic acid is sourced from PubChem (CID 74061369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).