2-[4-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-3-iminoprop-2-enenitrile

C31H29N4OS2+ — CID 136811996

About 2-[4-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-3-iminoprop-2-enenitrile

2-[4-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-3-iminoprop-2-enenitrile (PubChem CID 136811996) has the molecular formula C31H29N4OS2+ and a molecular weight of 537.73 g/mol. Its IUPAC name is 2-[4-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-3-iminoprop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[4-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-3-iminoprop-2-enenitrile
• PubChem CID: 136811996
• Molecular Formula: C31H29N4OS2+
• Molecular Weight: 537.73 g/mol
• Exact Mass: 537.18
• IUPAC Name: 2-[4-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-3-iminoprop-2-enenitrile
• SMILES: CCCCN1C(=CC2=C(C(=C=N)C#N)C(=Cc3sc4ccccc4[n+]3CCCC)C2=O)Sc2ccccc21
• InChI: InChI=1S/C31H29N4OS2/c1-3-5-15-34-24-11-7-9-13-26(24)37-28(34)17-22-30(21(19-32)20-33)23(31(22)36)18-29-35(16-6-4-2)25-12-8-10-14-27(25)38-29/h7-14,17-18,32H,3-6,15-16H2,1-2H3/q+1
• InChIKey: WWNREFRDLIWVSD-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 71.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.73
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 2-[4-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-3-iminoprop-2-enenitrile?

The IUPAC name of 2-[4-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-3-iminoprop-2-enenitrile (CID 136811996) is 2-[4-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-3-iminoprop-2-enenitrile.

What is the SMILES notation for 2-[4-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-3-iminoprop-2-enenitrile?

The canonical SMILES for 2-[4-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-3-iminoprop-2-enenitrile is CCCCN1C(=CC2=C(C(=C=N)C#N)C(=Cc3sc4ccccc4[n+]3CCCC)C2=O)Sc2ccccc21.

What is the InChIKey of 2-[4-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-3-iminoprop-2-enenitrile?

The InChIKey is WWNREFRDLIWVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N4OS2/c1-3-5-15-34-24-11-7-9-13-26(24)37-28(34)17-22-30(21(19-32)20-33)23(31(22)36)18-29-35(16-6-4-2)25-12-8-10-14-27(25)38-29/h7-14,17-18,32H,3-6,15-16H2,1-2H3/q+1.

What are the key properties of 2-[4-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-3-iminoprop-2-enenitrile?

2-[4-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-3-iminoprop-2-enenitrile has a molecular weight of 537.73 g/mol, XLogP of 7.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-3-iminoprop-2-enenitrile is sourced from PubChem (CID 136811996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).