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

C40H55N2O2S2+ — CID 158357867

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

4-[(3-decylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-2-[(E)-(3-decyl-1,3-thiazolidin-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one (PubChem CID 158357867) has the molecular formula C40H55N2O2S2+ and a molecular weight of 660.03 g/mol. Its IUPAC name is 4-[(3-decylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-2-[(E)-(3-decyl-1,3-thiazolidin-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

• Compound Name: 4-[(3-decylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-2-[(E)-(3-decyl-1,3-thiazolidin-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
• PubChem CID: 158357867
• Molecular Formula: C40H55N2O2S2+
• Molecular Weight: 660.03 g/mol
• Exact Mass: 659.37
• IUPAC Name: 4-[(3-decylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-2-[(E)-(3-decyl-1,3-thiazolidin-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
• SMILES: CCCCCCCCCCN1CCS/C1=C/C1=C(O)C(=Cc2sc3c4ccccc4ccc3[n+]2CCCCCCCCCC)C1=O
• InChI: InChI=1S/C40H54N2O2S2/c1-3-5-7-9-11-13-15-19-25-41-27-28-45-36(41)29-33-38(43)34(39(33)44)30-37-42(26-20-16-14-12-10-8-6-4-2)35-24-23-31-21-17-18-22-32(31)40(35)46-37/h17-18,21-24,29-30H,3-16,19-20,25-28H2,1-2H3/p+1
• InChIKey: OXCSKPGDGNQWGI-UHFFFAOYSA-O
• XLogP: 11.29
• TPSA: 44.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.03
LogP ≤ 5	11.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-decylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-2-[(E)-(3-decyl-1,3-thiazolidin-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?

The IUPAC name of 4-[(3-decylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-2-[(E)-(3-decyl-1,3-thiazolidin-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one (CID 158357867) is 4-[(3-decylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-2-[(E)-(3-decyl-1,3-thiazolidin-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one.

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

The canonical SMILES for 4-[(3-decylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-2-[(E)-(3-decyl-1,3-thiazolidin-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one is CCCCCCCCCCN1CCS/C1=C/C1=C(O)C(=Cc2sc3c4ccccc4ccc3[n+]2CCCCCCCCCC)C1=O.

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

The InChIKey is OXCSKPGDGNQWGI-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H54N2O2S2/c1-3-5-7-9-11-13-15-19-25-41-27-28-45-36(41)29-33-38(43)34(39(33)44)30-37-42(26-20-16-14-12-10-8-6-4-2)35-24-23-31-21-17-18-22-32(31)40(35)46-37/h17-18,21-24,29-30H,3-16,19-20,25-28H2,1-2H3/p+1.

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

4-[(3-decylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-2-[(E)-(3-decyl-1,3-thiazolidin-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one has a molecular weight of 660.03 g/mol, XLogP of 11.29, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-decylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-2-[(E)-(3-decyl-1,3-thiazolidin-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 158357867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).