3-ethyl-2-[[7-[(3-ethyl-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-thiophen-2-yl-1,3-benzothiazole

C38H35N2S4+ — CID 72511094

About 3-ethyl-2-[[7-[(3-ethyl-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-thiophen-2-yl-1,3-benzothiazole

3-ethyl-2-[[7-[(3-ethyl-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-thiophen-2-yl-1,3-benzothiazole (PubChem CID 72511094) has the molecular formula C38H35N2S4+ and a molecular weight of 647.98 g/mol. Its IUPAC name is 3-ethyl-2-[[7-[(3-ethyl-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-thiophen-2-yl-1,3-benzothiazole.

Molecular Properties

• Compound Name: 3-ethyl-2-[[7-[(3-ethyl-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-thiophen-2-yl-1,3-benzothiazole
• PubChem CID: 72511094
• Molecular Formula: C38H35N2S4+
• Molecular Weight: 647.98 g/mol
• Exact Mass: 647.17
• IUPAC Name: 3-ethyl-2-[[7-[(3-ethyl-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-thiophen-2-yl-1,3-benzothiazole
• SMILES: CCN1C(=CC2=CC3=CC(=Cc4sc5ccc(-c6cccs6)cc5[n+]4CC)CCC3CC2)Sc2ccc(-c3cccs3)cc21
• InChI: InChI=1S/C38H35N2S4/c1-3-39-31-23-28(33-7-5-17-41-33)13-15-35(31)43-37(39)21-25-9-11-27-12-10-26(20-30(27)19-25)22-38-40(4-2)32-24-29(14-16-36(32)44-38)34-8-6-18-42-34/h5-8,13-24,27H,3-4,9-12H2,1-2H3/q+1
• InChIKey: KYGPFVXXDXDESU-UHFFFAOYSA-N
• XLogP: 11.58
• TPSA: 7.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.98
LogP ≤ 5	11.58
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-[[7-[(3-ethyl-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-thiophen-2-yl-1,3-benzothiazole?

The IUPAC name of 3-ethyl-2-[[7-[(3-ethyl-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-thiophen-2-yl-1,3-benzothiazole (CID 72511094) is 3-ethyl-2-[[7-[(3-ethyl-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-thiophen-2-yl-1,3-benzothiazole.

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

The canonical SMILES for 3-ethyl-2-[[7-[(3-ethyl-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-thiophen-2-yl-1,3-benzothiazole is CCN1C(=CC2=CC3=CC(=Cc4sc5ccc(-c6cccs6)cc5[n+]4CC)CCC3CC2)Sc2ccc(-c3cccs3)cc21.

What is the InChIKey of 3-ethyl-2-[[7-[(3-ethyl-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-thiophen-2-yl-1,3-benzothiazole?

The InChIKey is KYGPFVXXDXDESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N2S4/c1-3-39-31-23-28(33-7-5-17-41-33)13-15-35(31)43-37(39)21-25-9-11-27-12-10-26(20-30(27)19-25)22-38-40(4-2)32-24-29(14-16-36(32)44-38)34-8-6-18-42-34/h5-8,13-24,27H,3-4,9-12H2,1-2H3/q+1.

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

3-ethyl-2-[[7-[(3-ethyl-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-thiophen-2-yl-1,3-benzothiazole has a molecular weight of 647.98 g/mol, XLogP of 11.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-[[7-[(3-ethyl-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-thiophen-2-yl-1,3-benzothiazole is sourced from PubChem (CID 72511094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).