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

C32H37N2S4+ — CID 58607716

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

3-ethyl-2-[(E)-[7-[(3-ethyl-5-methylsulfanyl-2H-1,3-benzothiazol-2-yl)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-5-methylsulfanyl-1,3-benzothiazol-3-ium (PubChem CID 58607716) has the molecular formula C32H37N2S4+ and a molecular weight of 577.93 g/mol. Its IUPAC name is 3-ethyl-2-[(E)-[7-[(3-ethyl-5-methylsulfanyl-2H-1,3-benzothiazol-2-yl)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-5-methylsulfanyl-1,3-benzothiazol-3-ium.

Molecular Properties

• Compound Name: 3-ethyl-2-[(E)-[7-[(3-ethyl-5-methylsulfanyl-2H-1,3-benzothiazol-2-yl)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-5-methylsulfanyl-1,3-benzothiazol-3-ium
• PubChem CID: 58607716
• Molecular Formula: C32H37N2S4+
• Molecular Weight: 577.93 g/mol
• Exact Mass: 577.18
• IUPAC Name: 3-ethyl-2-[(E)-[7-[(3-ethyl-5-methylsulfanyl-2H-1,3-benzothiazol-2-yl)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-5-methylsulfanyl-1,3-benzothiazol-3-ium
• SMILES: CCN1c2cc(SC)ccc2SC1CC1=CC2=C/C(=C/c3sc4ccc(SC)cc4[n+]3CC)CCC2CC1
• InChI: InChI=1S/C32H37N2S4/c1-5-33-27-19-25(35-3)11-13-29(27)37-31(33)17-21-7-9-23-10-8-22(16-24(23)15-21)18-32-34(6-2)28-20-26(36-4)12-14-30(28)38-32/h11-17,19-20,23,32H,5-10,18H2,1-4H3/q+1/b21-17+
• InChIKey: XBQLRXOXWJRTJG-HEHNFIMWSA-N
• XLogP: 9.44
• TPSA: 7.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.93
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-ethyl-2-[(E)-[7-[(3-ethyl-5-methylsulfanyl-2H-1,3-benzothiazol-2-yl)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-5-methylsulfanyl-1,3-benzothiazol-3-ium (CID 58607716) is 3-ethyl-2-[(E)-[7-[(3-ethyl-5-methylsulfanyl-2H-1,3-benzothiazol-2-yl)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-5-methylsulfanyl-1,3-benzothiazol-3-ium.

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

The canonical SMILES for 3-ethyl-2-[(E)-[7-[(3-ethyl-5-methylsulfanyl-2H-1,3-benzothiazol-2-yl)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-5-methylsulfanyl-1,3-benzothiazol-3-ium is CCN1c2cc(SC)ccc2SC1CC1=CC2=C/C(=C/c3sc4ccc(SC)cc4[n+]3CC)CCC2CC1.

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

The InChIKey is XBQLRXOXWJRTJG-HEHNFIMWSA-N. The full InChI is InChI=1S/C32H37N2S4/c1-5-33-27-19-25(35-3)11-13-29(27)37-31(33)17-21-7-9-23-10-8-22(16-24(23)15-21)18-32-34(6-2)28-20-26(36-4)12-14-30(28)38-32/h11-17,19-20,23,32H,5-10,18H2,1-4H3/q+1/b21-17+.

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

3-ethyl-2-[(E)-[7-[(3-ethyl-5-methylsulfanyl-2H-1,3-benzothiazol-2-yl)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-5-methylsulfanyl-1,3-benzothiazol-3-ium has a molecular weight of 577.93 g/mol, XLogP of 9.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-[(E)-[7-[(3-ethyl-5-methylsulfanyl-2H-1,3-benzothiazol-2-yl)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-5-methylsulfanyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 58607716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).