[2-[(4E)-2-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-4-[[3-[4-[3-[(4-ethyl-7-methyl-2,1,3-benzothiadiazol-6-yl)sulfanyl]propanoylamino]butyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide

C43H41N7O2S4 — CID 169075331

About [2-[(4E)-2-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-4-[[3-[4-[3-[(4-ethyl-7-methyl-2,1,3-benzothiadiazol-6-yl)sulfanyl]propanoylamino]butyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide

[2-[(4E)-2-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-4-[[3-[4-[3-[(4-ethyl-7-methyl-2,1,3-benzothiadiazol-6-yl)sulfanyl]propanoylamino]butyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide (PubChem CID 169075331) has the molecular formula C43H41N7O2S4 and a molecular weight of 816.12 g/mol. Its IUPAC name is [2-[(4E)-2-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-4-[[3-[4-[3-[(4-ethyl-7-methyl-2,1,3-benzothiadiazol-6-yl)sulfanyl]propanoylamino]butyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide.

Molecular Properties

• Compound Name: [2-[(4E)-2-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-4-[[3-[4-[3-[(4-ethyl-7-methyl-2,1,3-benzothiadiazol-6-yl)sulfanyl]propanoylamino]butyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide
• PubChem CID: 169075331
• Molecular Formula: C43H41N7O2S4
• Molecular Weight: 816.12 g/mol
• Exact Mass: 815.22
• IUPAC Name: [2-[(4E)-2-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-4-[[3-[4-[3-[(4-ethyl-7-methyl-2,1,3-benzothiadiazol-6-yl)sulfanyl]propanoylamino]butyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide
• SMILES: CCCCN1/C(=C/C2=C(C(=C=[N-])C#N)/C(=C\c3sc4ccccc4[n+]3CCCCNC(=O)CCSc3cc(CC)c4nsnc4c3C)C2=O)Sc2ccccc21
• InChI: InChI=1S/C43H41N7O2S4/c1-4-6-19-49-32-13-7-9-15-34(32)54-38(49)23-30-40(29(25-44)26-45)31(43(30)52)24-39-50(33-14-8-10-16-35(33)55-39)20-12-11-18-46-37(51)17-21-53-36-22-28(5-2)42-41(27(36)3)47-56-48-42/h7-10,13-16,22-24H,4-6,11-12,17-21H2,1-3H3,(H,46,51)
• InChIKey: WNFRMFXEWQBFDM-UHFFFAOYSA-N
• XLogP: 9.35
• TPSA: 125.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.12
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[(4E)-2-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-4-[[3-[4-[3-[(4-ethyl-7-methyl-2,1,3-benzothiadiazol-6-yl)sulfanyl]propanoylamino]butyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide?

The IUPAC name of [2-[(4E)-2-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-4-[[3-[4-[3-[(4-ethyl-7-methyl-2,1,3-benzothiadiazol-6-yl)sulfanyl]propanoylamino]butyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide (CID 169075331) is [2-[(4E)-2-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-4-[[3-[4-[3-[(4-ethyl-7-methyl-2,1,3-benzothiadiazol-6-yl)sulfanyl]propanoylamino]butyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide.

What is the SMILES notation for [2-[(4E)-2-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-4-[[3-[4-[3-[(4-ethyl-7-methyl-2,1,3-benzothiadiazol-6-yl)sulfanyl]propanoylamino]butyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide?

The canonical SMILES for [2-[(4E)-2-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-4-[[3-[4-[3-[(4-ethyl-7-methyl-2,1,3-benzothiadiazol-6-yl)sulfanyl]propanoylamino]butyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide is CCCCN1/C(=C/C2=C(C(=C=[N-])C#N)/C(=C\c3sc4ccccc4[n+]3CCCCNC(=O)CCSc3cc(CC)c4nsnc4c3C)C2=O)Sc2ccccc21.

What is the InChIKey of [2-[(4E)-2-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-4-[[3-[4-[3-[(4-ethyl-7-methyl-2,1,3-benzothiadiazol-6-yl)sulfanyl]propanoylamino]butyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide?

The InChIKey is WNFRMFXEWQBFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H41N7O2S4/c1-4-6-19-49-32-13-7-9-15-34(32)54-38(49)23-30-40(29(25-44)26-45)31(43(30)52)24-39-50(33-14-8-10-16-35(33)55-39)20-12-11-18-46-37(51)17-21-53-36-22-28(5-2)42-41(27(36)3)47-56-48-42/h7-10,13-16,22-24H,4-6,11-12,17-21H2,1-3H3,(H,46,51).

What are the key properties of [2-[(4E)-2-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-4-[[3-[4-[3-[(4-ethyl-7-methyl-2,1,3-benzothiadiazol-6-yl)sulfanyl]propanoylamino]butyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide?

[2-[(4E)-2-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-4-[[3-[4-[3-[(4-ethyl-7-methyl-2,1,3-benzothiadiazol-6-yl)sulfanyl]propanoylamino]butyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide has a molecular weight of 816.12 g/mol, XLogP of 9.35, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4E)-2-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-4-[[3-[4-[3-[(4-ethyl-7-methyl-2,1,3-benzothiadiazol-6-yl)sulfanyl]propanoylamino]butyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide is sourced from PubChem (CID 169075331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).