4-[(3-butylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-2-[(3-butylbenzo[g][1,3]benzothiazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one

C36H33N2O2S2+ — CID 134295513

About 4-[(3-butylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-2-[(3-butylbenzo[g][1,3]benzothiazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one

4-[(3-butylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-2-[(3-butylbenzo[g][1,3]benzothiazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one (PubChem CID 134295513) has the molecular formula C36H33N2O2S2+ and a molecular weight of 589.81 g/mol. Its IUPAC name is 4-[(3-butylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-2-[(3-butylbenzo[g][1,3]benzothiazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

• Compound Name: 4-[(3-butylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-2-[(3-butylbenzo[g][1,3]benzothiazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
• PubChem CID: 134295513
• Molecular Formula: C36H33N2O2S2+
• Molecular Weight: 589.81 g/mol
• Exact Mass: 589.20
• IUPAC Name: 4-[(3-butylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-2-[(3-butylbenzo[g][1,3]benzothiazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
• SMILES: CCCCN1C(=CC2=C(O)C(=Cc3sc4c5ccccc5ccc4[n+]3CCCC)C2=O)Sc2c1ccc1ccccc21
• InChI: InChI=1S/C36H32N2O2S2/c1-3-5-19-37-29-17-15-23-11-7-9-13-25(23)35(29)41-31(37)21-27-33(39)28(34(27)40)22-32-38(20-6-4-2)30-18-16-24-12-8-10-14-26(24)36(30)42-32/h7-18,21-22H,3-6,19-20H2,1-2H3/p+1
• InChIKey: SCWJJZGJEPWIMG-UHFFFAOYSA-O
• XLogP: 9.33
• TPSA: 44.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.81
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3-butylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-2-[(3-butylbenzo[g][1,3]benzothiazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?

The IUPAC name of 4-[(3-butylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-2-[(3-butylbenzo[g][1,3]benzothiazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one (CID 134295513) is 4-[(3-butylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-2-[(3-butylbenzo[g][1,3]benzothiazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one.

What is the SMILES notation for 4-[(3-butylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-2-[(3-butylbenzo[g][1,3]benzothiazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?

The canonical SMILES for 4-[(3-butylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-2-[(3-butylbenzo[g][1,3]benzothiazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one is CCCCN1C(=CC2=C(O)C(=Cc3sc4c5ccccc5ccc4[n+]3CCCC)C2=O)Sc2c1ccc1ccccc21.

What is the InChIKey of 4-[(3-butylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-2-[(3-butylbenzo[g][1,3]benzothiazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?

The InChIKey is SCWJJZGJEPWIMG-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H32N2O2S2/c1-3-5-19-37-29-17-15-23-11-7-9-13-25(23)35(29)41-31(37)21-27-33(39)28(34(27)40)22-32-38(20-6-4-2)30-18-16-24-12-8-10-14-26(24)36(30)42-32/h7-18,21-22H,3-6,19-20H2,1-2H3/p+1.

What are the key properties of 4-[(3-butylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-2-[(3-butylbenzo[g][1,3]benzothiazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?

4-[(3-butylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-2-[(3-butylbenzo[g][1,3]benzothiazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one has a molecular weight of 589.81 g/mol, XLogP of 9.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-butylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-2-[(3-butylbenzo[g][1,3]benzothiazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 134295513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).