(2Z)-6-ethenylsulfanyl-2-[[(3E)-3-[(E)-3-(6-ethenylsulfanyl-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3-ethyl-1,3-benzothiazole

C34H37N2S4+ — CID 59962965

About (2Z)-6-ethenylsulfanyl-2-[[(3E)-3-[(E)-3-(6-ethenylsulfanyl-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3-ethyl-1,3-benzothiazole

(2Z)-6-ethenylsulfanyl-2-[[(3E)-3-[(E)-3-(6-ethenylsulfanyl-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3-ethyl-1,3-benzothiazole (PubChem CID 59962965) has the molecular formula C34H37N2S4+ and a molecular weight of 601.95 g/mol. Its IUPAC name is (2Z)-6-ethenylsulfanyl-2-[[(3E)-3-[(E)-3-(6-ethenylsulfanyl-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3-ethyl-1,3-benzothiazole.

Molecular Properties

• Compound Name: (2Z)-6-ethenylsulfanyl-2-[[(3E)-3-[(E)-3-(6-ethenylsulfanyl-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3-ethyl-1,3-benzothiazole
• PubChem CID: 59962965
• Molecular Formula: C34H37N2S4+
• Molecular Weight: 601.95 g/mol
• Exact Mass: 601.18
• IUPAC Name: (2Z)-6-ethenylsulfanyl-2-[[(3E)-3-[(E)-3-(6-ethenylsulfanyl-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3-ethyl-1,3-benzothiazole
• SMILES: C=CSc1ccc2c(c1)S/C(=C\C1=C/C(=C/C=C/c3sc4cc(SC=C)ccc4[n+]3CC)CC(C)(C)C1)N2CC
• InChI: InChI=1S/C34H37N2S4/c1-7-35-28-16-14-26(37-9-3)20-30(28)39-32(35)13-11-12-24-18-25(23-34(5,6)22-24)19-33-36(8-2)29-17-15-27(38-10-4)21-31(29)40-33/h9-21H,3-4,7-8,22-23H2,1-2,5-6H3/q+1
• InChIKey: KVGAVRABAPOYMF-UHFFFAOYSA-N
• XLogP: 10.84
• TPSA: 7.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.95
LogP ≤ 5	10.84
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 (2Z)-6-ethenylsulfanyl-2-[[(3E)-3-[(E)-3-(6-ethenylsulfanyl-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3-ethyl-1,3-benzothiazole?

The IUPAC name of (2Z)-6-ethenylsulfanyl-2-[[(3E)-3-[(E)-3-(6-ethenylsulfanyl-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3-ethyl-1,3-benzothiazole (CID 59962965) is (2Z)-6-ethenylsulfanyl-2-[[(3E)-3-[(E)-3-(6-ethenylsulfanyl-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3-ethyl-1,3-benzothiazole.

What is the SMILES notation for (2Z)-6-ethenylsulfanyl-2-[[(3E)-3-[(E)-3-(6-ethenylsulfanyl-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3-ethyl-1,3-benzothiazole?

The canonical SMILES for (2Z)-6-ethenylsulfanyl-2-[[(3E)-3-[(E)-3-(6-ethenylsulfanyl-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3-ethyl-1,3-benzothiazole is C=CSc1ccc2c(c1)S/C(=C\C1=C/C(=C/C=C/c3sc4cc(SC=C)ccc4[n+]3CC)CC(C)(C)C1)N2CC.

What is the InChIKey of (2Z)-6-ethenylsulfanyl-2-[[(3E)-3-[(E)-3-(6-ethenylsulfanyl-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3-ethyl-1,3-benzothiazole?

The InChIKey is KVGAVRABAPOYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N2S4/c1-7-35-28-16-14-26(37-9-3)20-30(28)39-32(35)13-11-12-24-18-25(23-34(5,6)22-24)19-33-36(8-2)29-17-15-27(38-10-4)21-31(29)40-33/h9-21H,3-4,7-8,22-23H2,1-2,5-6H3/q+1.

What are the key properties of (2Z)-6-ethenylsulfanyl-2-[[(3E)-3-[(E)-3-(6-ethenylsulfanyl-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3-ethyl-1,3-benzothiazole?

(2Z)-6-ethenylsulfanyl-2-[[(3E)-3-[(E)-3-(6-ethenylsulfanyl-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3-ethyl-1,3-benzothiazole has a molecular weight of 601.95 g/mol, XLogP of 10.84, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-6-ethenylsulfanyl-2-[[(3E)-3-[(E)-3-(6-ethenylsulfanyl-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3-ethyl-1,3-benzothiazole is sourced from PubChem (CID 59962965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).