(E,1E)-8-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-(3-methyl-1,3-benzothiazol-2-ylidene)-7-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]oct-7-en-2-one

C33H32N3OS3+ — CID 177476692

About (E,1E)-8-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-(3-methyl-1,3-benzothiazol-2-ylidene)-7-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]oct-7-en-2-one

(E,1E)-8-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-(3-methyl-1,3-benzothiazol-2-ylidene)-7-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]oct-7-en-2-one (PubChem CID 177476692) has the molecular formula C33H32N3OS3+ and a molecular weight of 582.84 g/mol. Its IUPAC name is (E,1E)-8-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-(3-methyl-1,3-benzothiazol-2-ylidene)-7-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]oct-7-en-2-one.

Molecular Properties

• Compound Name: (E,1E)-8-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-(3-methyl-1,3-benzothiazol-2-ylidene)-7-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]oct-7-en-2-one
• PubChem CID: 177476692
• Molecular Formula: C33H32N3OS3+
• Molecular Weight: 582.84 g/mol
• Exact Mass: 582.17
• IUPAC Name: (E,1E)-8-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-(3-methyl-1,3-benzothiazol-2-ylidene)-7-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]oct-7-en-2-one
• SMILES: CN1/C(=C/C(=C/c2sc3ccccc3[n+]2C)CCCCC(=O)/C=C2/Sc3ccccc3N2C)Sc2ccccc21
• InChI: InChI=1S/C33H32N3OS3/c1-34-25-14-6-9-17-28(25)38-31(34)20-23(21-32-35(2)26-15-7-10-18-29(26)39-32)12-4-5-13-24(37)22-33-36(3)27-16-8-11-19-30(27)40-33/h6-11,14-22H,4-5,12-13H2,1-3H3/q+1/b33-22+
• InChIKey: JIFCIGRHLJPTMZ-STKMKYKTSA-N
• XLogP: 8.41
• TPSA: 27.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.84
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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 (E,1E)-8-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-(3-methyl-1,3-benzothiazol-2-ylidene)-7-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]oct-7-en-2-one?

The IUPAC name of (E,1E)-8-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-(3-methyl-1,3-benzothiazol-2-ylidene)-7-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]oct-7-en-2-one (CID 177476692) is (E,1E)-8-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-(3-methyl-1,3-benzothiazol-2-ylidene)-7-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]oct-7-en-2-one.

What is the SMILES notation for (E,1E)-8-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-(3-methyl-1,3-benzothiazol-2-ylidene)-7-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]oct-7-en-2-one?

The canonical SMILES for (E,1E)-8-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-(3-methyl-1,3-benzothiazol-2-ylidene)-7-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]oct-7-en-2-one is CN1/C(=C/C(=C/c2sc3ccccc3[n+]2C)CCCCC(=O)/C=C2/Sc3ccccc3N2C)Sc2ccccc21.

What is the InChIKey of (E,1E)-8-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-(3-methyl-1,3-benzothiazol-2-ylidene)-7-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]oct-7-en-2-one?

The InChIKey is JIFCIGRHLJPTMZ-STKMKYKTSA-N. The full InChI is InChI=1S/C33H32N3OS3/c1-34-25-14-6-9-17-28(25)38-31(34)20-23(21-32-35(2)26-15-7-10-18-29(26)39-32)12-4-5-13-24(37)22-33-36(3)27-16-8-11-19-30(27)40-33/h6-11,14-22H,4-5,12-13H2,1-3H3/q+1/b33-22+.

What are the key properties of (E,1E)-8-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-(3-methyl-1,3-benzothiazol-2-ylidene)-7-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]oct-7-en-2-one?

(E,1E)-8-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-(3-methyl-1,3-benzothiazol-2-ylidene)-7-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]oct-7-en-2-one has a molecular weight of 582.84 g/mol, XLogP of 8.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E,1E)-8-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-(3-methyl-1,3-benzothiazol-2-ylidene)-7-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]oct-7-en-2-one is sourced from PubChem (CID 177476692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).