3-ethyl-2-[3-[3-ethyl-5,6-bis(methylsulfanyl)-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole

C25H31N2S6+ — CID 59918822

About 3-ethyl-2-[3-[3-ethyl-5,6-bis(methylsulfanyl)-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole

3-ethyl-2-[3-[3-ethyl-5,6-bis(methylsulfanyl)-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole (PubChem CID 59918822) has the molecular formula C25H31N2S6+ and a molecular weight of 551.94 g/mol. Its IUPAC name is 3-ethyl-2-[3-[3-ethyl-5,6-bis(methylsulfanyl)-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole.

Molecular Properties

• Compound Name: 3-ethyl-2-[3-[3-ethyl-5,6-bis(methylsulfanyl)-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole
• PubChem CID: 59918822
• Molecular Formula: C25H31N2S6+
• Molecular Weight: 551.94 g/mol
• Exact Mass: 551.08
• IUPAC Name: 3-ethyl-2-[3-[3-ethyl-5,6-bis(methylsulfanyl)-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole
• SMILES: CCN1C(=CC=CC2Sc3cc(SC)c(SC)cc3[NH+]2CC)Sc2cc(SC)c(SC)cc21
• InChI: InChI=1S/C25H30N2S6/c1-7-26-16-12-20(28-3)22(30-5)14-18(16)32-24(26)10-9-11-25-27(8-2)17-13-21(29-4)23(31-6)15-19(17)33-25/h9-15,24H,7-8H2,1-6H3/p+1
• InChIKey: XRINAKRUFZIFNX-UHFFFAOYSA-O
• XLogP: 7.57
• TPSA: 7.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.94
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[3-[3-ethyl-5,6-bis(methylsulfanyl)-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole?

The IUPAC name of 3-ethyl-2-[3-[3-ethyl-5,6-bis(methylsulfanyl)-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole (CID 59918822) is 3-ethyl-2-[3-[3-ethyl-5,6-bis(methylsulfanyl)-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole.

What is the SMILES notation for 3-ethyl-2-[3-[3-ethyl-5,6-bis(methylsulfanyl)-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole?

The canonical SMILES for 3-ethyl-2-[3-[3-ethyl-5,6-bis(methylsulfanyl)-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole is CCN1C(=CC=CC2Sc3cc(SC)c(SC)cc3[NH+]2CC)Sc2cc(SC)c(SC)cc21.

What is the InChIKey of 3-ethyl-2-[3-[3-ethyl-5,6-bis(methylsulfanyl)-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole?

The InChIKey is XRINAKRUFZIFNX-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H30N2S6/c1-7-26-16-12-20(28-3)22(30-5)14-18(16)32-24(26)10-9-11-25-27(8-2)17-13-21(29-4)23(31-6)15-19(17)33-25/h9-15,24H,7-8H2,1-6H3/p+1.

What are the key properties of 3-ethyl-2-[3-[3-ethyl-5,6-bis(methylsulfanyl)-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole?

3-ethyl-2-[3-[3-ethyl-5,6-bis(methylsulfanyl)-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole has a molecular weight of 551.94 g/mol, XLogP of 7.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-[3-[3-ethyl-5,6-bis(methylsulfanyl)-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole is sourced from PubChem (CID 59918822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).