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

C32H35N2O2S4+ — CID 18725045

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

3-ethyl-2-[(E)-[7-[(Z)-(3-ethyl-5-methylsulfinyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-5-methoxysulfanyl-1,3-benzothiazol-3-ium (PubChem CID 18725045) has the molecular formula C32H35N2O2S4+ and a molecular weight of 607.91 g/mol. Its IUPAC name is 3-ethyl-2-[(E)-[7-[(Z)-(3-ethyl-5-methylsulfinyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-5-methoxysulfanyl-1,3-benzothiazol-3-ium.

Molecular Properties

• Compound Name: 3-ethyl-2-[(E)-[7-[(Z)-(3-ethyl-5-methylsulfinyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-5-methoxysulfanyl-1,3-benzothiazol-3-ium
• PubChem CID: 18725045
• Molecular Formula: C32H35N2O2S4+
• Molecular Weight: 607.91 g/mol
• Exact Mass: 607.16
• IUPAC Name: 3-ethyl-2-[(E)-[7-[(Z)-(3-ethyl-5-methylsulfinyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-5-methoxysulfanyl-1,3-benzothiazol-3-ium
• SMILES: CCN1/C(=C/C2=CC3=C/C(=C/c4sc5ccc(SOC)cc5[n+]4CC)CCC3CC2)Sc2ccc(S(C)=O)cc21
• InChI: InChI=1S/C32H35N2O2S4/c1-5-33-27-19-25(39-36-3)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(40(4)35)12-14-30(28)38-32/h11-20,23H,5-10H2,1-4H3/q+1
• InChIKey: UOHCBHPGDSEXRG-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 33.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.91
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-ethyl-2-[(E)-[7-[(Z)-(3-ethyl-5-methylsulfinyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-5-methoxysulfanyl-1,3-benzothiazol-3-ium (CID 18725045) is 3-ethyl-2-[(E)-[7-[(Z)-(3-ethyl-5-methylsulfinyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-5-methoxysulfanyl-1,3-benzothiazol-3-ium.

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

The canonical SMILES for 3-ethyl-2-[(E)-[7-[(Z)-(3-ethyl-5-methylsulfinyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-5-methoxysulfanyl-1,3-benzothiazol-3-ium is CCN1/C(=C/C2=CC3=C/C(=C/c4sc5ccc(SOC)cc5[n+]4CC)CCC3CC2)Sc2ccc(S(C)=O)cc21.

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

The InChIKey is UOHCBHPGDSEXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N2O2S4/c1-5-33-27-19-25(39-36-3)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(40(4)35)12-14-30(28)38-32/h11-20,23H,5-10H2,1-4H3/q+1.

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

3-ethyl-2-[(E)-[7-[(Z)-(3-ethyl-5-methylsulfinyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-5-methoxysulfanyl-1,3-benzothiazol-3-ium has a molecular weight of 607.91 g/mol, XLogP of 8.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-[(E)-[7-[(Z)-(3-ethyl-5-methylsulfinyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-5-methoxysulfanyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 18725045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).