2,4,6-tris[(2Z)-2-(3-butyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexane-1,3,5-trione

C45H45N3O3S3 — CID 102291930

About 2,4,6-tris[(2Z)-2-(3-butyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexane-1,3,5-trione

2,4,6-tris[(2Z)-2-(3-butyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexane-1,3,5-trione (PubChem CID 102291930) has the molecular formula C45H45N3O3S3 and a molecular weight of 772.07 g/mol. Its IUPAC name is 2,4,6-tris[(2Z)-2-(3-butyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexane-1,3,5-trione.

Molecular Properties

• Compound Name: 2,4,6-tris[(2Z)-2-(3-butyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexane-1,3,5-trione
• PubChem CID: 102291930
• Molecular Formula: C45H45N3O3S3
• Molecular Weight: 772.07 g/mol
• Exact Mass: 771.26
• IUPAC Name: 2,4,6-tris[(2Z)-2-(3-butyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexane-1,3,5-trione
• SMILES: CCCCN1/C(=C/C=C2C(=O)C(=C/C=C3\Sc4ccccc4N3CCCC)C(=O)C(=C/C=C3\Sc4ccccc4N3CCCC)C2=O)Sc2ccccc21
• InChI: InChI=1S/C45H45N3O3S3/c1-4-7-28-46-34-16-10-13-19-37(34)52-40(46)25-22-31-43(49)32(23-26-41-47(29-8-5-2)35-17-11-14-20-38(35)53-41)45(51)33(44(31)50)24-27-42-48(30-9-6-3)36-18-12-15-21-39(36)54-42/h10-27H,4-9,28-30H2,1-3H3/b31-22-,32-23-,33-24-,40-25-,41-26-,42-27-
• InChIKey: RZMXYMIEPURULH-VUFOZNLJSA-N
• XLogP: 11.25
• TPSA: 60.93 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.07
LogP ≤ 5	11.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris[(2Z)-2-(3-butyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexane-1,3,5-trione?

The IUPAC name of 2,4,6-tris[(2Z)-2-(3-butyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexane-1,3,5-trione (CID 102291930) is 2,4,6-tris[(2Z)-2-(3-butyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexane-1,3,5-trione.

What is the SMILES notation for 2,4,6-tris[(2Z)-2-(3-butyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexane-1,3,5-trione?

The canonical SMILES for 2,4,6-tris[(2Z)-2-(3-butyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexane-1,3,5-trione is CCCCN1/C(=C/C=C2C(=O)C(=C/C=C3\Sc4ccccc4N3CCCC)C(=O)C(=C/C=C3\Sc4ccccc4N3CCCC)C2=O)Sc2ccccc21.

What is the InChIKey of 2,4,6-tris[(2Z)-2-(3-butyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexane-1,3,5-trione?

The InChIKey is RZMXYMIEPURULH-VUFOZNLJSA-N. The full InChI is InChI=1S/C45H45N3O3S3/c1-4-7-28-46-34-16-10-13-19-37(34)52-40(46)25-22-31-43(49)32(23-26-41-47(29-8-5-2)35-17-11-14-20-38(35)53-41)45(51)33(44(31)50)24-27-42-48(30-9-6-3)36-18-12-15-21-39(36)54-42/h10-27H,4-9,28-30H2,1-3H3/b31-22-,32-23-,33-24-,40-25-,41-26-,42-27-.

What are the key properties of 2,4,6-tris[(2Z)-2-(3-butyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexane-1,3,5-trione?

2,4,6-tris[(2Z)-2-(3-butyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexane-1,3,5-trione has a molecular weight of 772.07 g/mol, XLogP of 11.25, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4,6-tris[(2Z)-2-(3-butyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexane-1,3,5-trione is sourced from PubChem (CID 102291930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).