3-[4-(2-ethyl-3-methoxyisoindol-1-yl)but-3-enyl]-1,3-benzothiazol-3-ium perchlorate

C22H23ClN2O5S — CID 173454717

IUPAC3-[4-(2-ethyl-3-methoxyisoindol-1-yl)but-3-enyl]-1,3-benzothiazol-3-ium perchlorate
SMILESCCn1c(C=CCC[n+]2csc3ccccc32)c2ccccc2c1OC.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C22H23N2OS.ClHO4/c1-3-24-19(17-10-4-5-11-18(17)22(24)25-2)12-8-9-15-23-16-26-21-14-7-6-13-20(21)23;2-1(3,4)5/h4-8,10-14,16H,3,9,15H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyHHCLJGDFYSVASY-UHFFFAOYSA-M
MW462.96 g/mol
LogP0.52
Rot. Bonds6

About 3-[4-(2-ethyl-3-methoxyisoindol-1-yl)but-3-enyl]-1,3-benzothiazol-3-ium perchlorate

3-[4-(2-ethyl-3-methoxyisoindol-1-yl)but-3-enyl]-1,3-benzothiazol-3-ium perchlorate (PubChem CID 173454717) has the molecular formula C22H23ClN2O5S and a molecular weight of 462.96 g/mol. Its IUPAC name is 3-[4-(2-ethyl-3-methoxyisoindol-1-yl)but-3-enyl]-1,3-benzothiazol-3-ium perchlorate.

Molecular Properties

Compound Name3-[4-(2-ethyl-3-methoxyisoindol-1-yl)but-3-enyl]-1,3-benzothiazol-3-ium perchlorate
PubChem CID173454717
Molecular FormulaC22H23ClN2O5S
Molecular Weight462.96 g/mol
Exact Mass462.10
IUPAC Name3-[4-(2-ethyl-3-methoxyisoindol-1-yl)but-3-enyl]-1,3-benzothiazol-3-ium perchlorate
SMILESCCn1c(C=CCC[n+]2csc3ccccc32)c2ccccc2c1OC.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C22H23N2OS.ClHO4/c1-3-24-19(17-10-4-5-11-18(17)22(24)25-2)12-8-9-15-23-16-26-21-14-7-6-13-20(21)23;2-1(3,4)5/h4-8,10-14,16H,3,9,15H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyHHCLJGDFYSVASY-UHFFFAOYSA-M
XLogP0.52
TPSA110.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.96
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-ethyl-3-methoxyisoindol-1-yl)but-3-enyl]-1,3-benzothiazol-3-ium perchlorate?
The IUPAC name of 3-[4-(2-ethyl-3-methoxyisoindol-1-yl)but-3-enyl]-1,3-benzothiazol-3-ium perchlorate (CID 173454717) is 3-[4-(2-ethyl-3-methoxyisoindol-1-yl)but-3-enyl]-1,3-benzothiazol-3-ium perchlorate.
What is the SMILES notation for 3-[4-(2-ethyl-3-methoxyisoindol-1-yl)but-3-enyl]-1,3-benzothiazol-3-ium perchlorate?
The canonical SMILES for 3-[4-(2-ethyl-3-methoxyisoindol-1-yl)but-3-enyl]-1,3-benzothiazol-3-ium perchlorate is CCn1c(C=CCC[n+]2csc3ccccc32)c2ccccc2c1OC.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 3-[4-(2-ethyl-3-methoxyisoindol-1-yl)but-3-enyl]-1,3-benzothiazol-3-ium perchlorate?
The InChIKey is HHCLJGDFYSVASY-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23N2OS.ClHO4/c1-3-24-19(17-10-4-5-11-18(17)22(24)25-2)12-8-9-15-23-16-26-21-14-7-6-13-20(21)23;2-1(3,4)5/h4-8,10-14,16H,3,9,15H2,1-2H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 3-[4-(2-ethyl-3-methoxyisoindol-1-yl)but-3-enyl]-1,3-benzothiazol-3-ium perchlorate?
3-[4-(2-ethyl-3-methoxyisoindol-1-yl)but-3-enyl]-1,3-benzothiazol-3-ium perchlorate has a molecular weight of 462.96 g/mol, XLogP of 0.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-ethyl-3-methoxyisoindol-1-yl)but-3-enyl]-1,3-benzothiazol-3-ium perchlorate is sourced from PubChem (CID 173454717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).