3-[(2Z)-2-[[(3E)-3-[(3-ethyl-1-benzothiophen-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

C30H32NO3S3- — CID 59895686

About 3-[(2Z)-2-[[(3E)-3-[(3-ethyl-1-benzothiophen-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

3-[(2Z)-2-[[(3E)-3-[(3-ethyl-1-benzothiophen-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate (PubChem CID 59895686) has the molecular formula C30H32NO3S3- and a molecular weight of 550.79 g/mol. Its IUPAC name is 3-[(2Z)-2-[[(3E)-3-[(3-ethyl-1-benzothiophen-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[(2Z)-2-[[(3E)-3-[(3-ethyl-1-benzothiophen-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
• PubChem CID: 59895686
• Molecular Formula: C30H32NO3S3-
• Molecular Weight: 550.79 g/mol
• Exact Mass: 550.15
• IUPAC Name: 3-[(2Z)-2-[[(3E)-3-[(3-ethyl-1-benzothiophen-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
• SMILES: CCc1c(/C=C2/C=C(/C=C3\Sc4ccccc4N3CCCS(=O)(=O)[O-])CC(C)(C)C2)sc2ccccc12
• InChI: InChI=1S/C30H33NO3S3/c1-4-23-24-10-5-7-12-26(24)35-28(23)17-21-16-22(20-30(2,3)19-21)18-29-31(14-9-15-37(32,33)34)25-11-6-8-13-27(25)36-29/h5-8,10-13,16-18H,4,9,14-15,19-20H2,1-3H3,(H,32,33,34)/p-1/b21-17-,29-18-
• InChIKey: YSXYEACPXCRFMB-UYAIVMCSSA-M
• XLogP: 7.98
• TPSA: 60.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.79
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[[(3E)-3-[(3-ethyl-1-benzothiophen-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[(2Z)-2-[[(3E)-3-[(3-ethyl-1-benzothiophen-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate (CID 59895686) is 3-[(2Z)-2-[[(3E)-3-[(3-ethyl-1-benzothiophen-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[(2Z)-2-[[(3E)-3-[(3-ethyl-1-benzothiophen-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The canonical SMILES for 3-[(2Z)-2-[[(3E)-3-[(3-ethyl-1-benzothiophen-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate is CCc1c(/C=C2/C=C(/C=C3\Sc4ccccc4N3CCCS(=O)(=O)[O-])CC(C)(C)C2)sc2ccccc12.

What is the InChIKey of 3-[(2Z)-2-[[(3E)-3-[(3-ethyl-1-benzothiophen-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The InChIKey is YSXYEACPXCRFMB-UYAIVMCSSA-M. The full InChI is InChI=1S/C30H33NO3S3/c1-4-23-24-10-5-7-12-26(24)35-28(23)17-21-16-22(20-30(2,3)19-21)18-29-31(14-9-15-37(32,33)34)25-11-6-8-13-27(25)36-29/h5-8,10-13,16-18H,4,9,14-15,19-20H2,1-3H3,(H,32,33,34)/p-1/b21-17-,29-18-.

What are the key properties of 3-[(2Z)-2-[[(3E)-3-[(3-ethyl-1-benzothiophen-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

3-[(2Z)-2-[[(3E)-3-[(3-ethyl-1-benzothiophen-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate has a molecular weight of 550.79 g/mol, XLogP of 7.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-2-[[(3E)-3-[(3-ethyl-1-benzothiophen-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 59895686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).