[2-cyano-2-[(4Z)-4-[(3-dodecyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-dodecyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]ethenylidene]azanide

C47H60N4OS2 — CID 177451698

About [2-cyano-2-[(4Z)-4-[(3-dodecyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-dodecyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]ethenylidene]azanide

[2-cyano-2-[(4Z)-4-[(3-dodecyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-dodecyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]ethenylidene]azanide (PubChem CID 177451698) has the molecular formula C47H60N4OS2 and a molecular weight of 761.16 g/mol. Its IUPAC name is [2-cyano-2-[(4Z)-4-[(3-dodecyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-dodecyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]ethenylidene]azanide.

Molecular Properties

• Compound Name: [2-cyano-2-[(4Z)-4-[(3-dodecyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-dodecyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]ethenylidene]azanide
• PubChem CID: 177451698
• Molecular Formula: C47H60N4OS2
• Molecular Weight: 761.16 g/mol
• Exact Mass: 760.42
• IUPAC Name: [2-cyano-2-[(4Z)-4-[(3-dodecyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-dodecyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]ethenylidene]azanide
• SMILES: CCCCCCCCCCCCN1/C(=C/C2=C(C(=C=[N-])C#N)/C(=C/c3sc4ccccc4[n+]3CCCCCCCCCCCC)C2=O)Sc2ccccc21
• InChI: InChI=1S/C47H60N4OS2/c1-3-5-7-9-11-13-15-17-19-25-31-50-40-27-21-23-29-42(40)53-44(50)33-38-46(37(35-48)36-49)39(47(38)52)34-45-51(41-28-22-24-30-43(41)54-45)32-26-20-18-16-14-12-10-8-6-4-2/h21-24,27-30,33-34H,3-20,25-26,31-32H2,1-2H3
• InChIKey: XLWPVWPYYAPRQC-UHFFFAOYSA-N
• XLogP: 13.44
• TPSA: 70.28 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 25
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.16
LogP ≤ 5	13.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-cyano-2-[(4Z)-4-[(3-dodecyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-dodecyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]ethenylidene]azanide?

The IUPAC name of [2-cyano-2-[(4Z)-4-[(3-dodecyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-dodecyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]ethenylidene]azanide (CID 177451698) is [2-cyano-2-[(4Z)-4-[(3-dodecyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-dodecyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]ethenylidene]azanide.

What is the SMILES notation for [2-cyano-2-[(4Z)-4-[(3-dodecyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-dodecyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]ethenylidene]azanide?

The canonical SMILES for [2-cyano-2-[(4Z)-4-[(3-dodecyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-dodecyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]ethenylidene]azanide is CCCCCCCCCCCCN1/C(=C/C2=C(C(=C=[N-])C#N)/C(=C/c3sc4ccccc4[n+]3CCCCCCCCCCCC)C2=O)Sc2ccccc21.

What is the InChIKey of [2-cyano-2-[(4Z)-4-[(3-dodecyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-dodecyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]ethenylidene]azanide?

The InChIKey is XLWPVWPYYAPRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H60N4OS2/c1-3-5-7-9-11-13-15-17-19-25-31-50-40-27-21-23-29-42(40)53-44(50)33-38-46(37(35-48)36-49)39(47(38)52)34-45-51(41-28-22-24-30-43(41)54-45)32-26-20-18-16-14-12-10-8-6-4-2/h21-24,27-30,33-34H,3-20,25-26,31-32H2,1-2H3.

What are the key properties of [2-cyano-2-[(4Z)-4-[(3-dodecyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-dodecyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]ethenylidene]azanide?

[2-cyano-2-[(4Z)-4-[(3-dodecyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-dodecyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]ethenylidene]azanide has a molecular weight of 761.16 g/mol, XLogP of 13.44, 25 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-cyano-2-[(4Z)-4-[(3-dodecyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-dodecyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]ethenylidene]azanide is sourced from PubChem (CID 177451698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).