3-ethyl-2-[2-(4-piperazin-1-ylphenyl)ethenyl]-2H-1,3-benzothiazole;hydroiodide

C21H26IN3S — CID 174955707

IUPAC3-ethyl-2-[2-(4-piperazin-1-ylphenyl)ethenyl]-2H-1,3-benzothiazole;hydroiodide
SMILESCCN1c2ccccc2SC1C=Cc1ccc(N2CCNCC2)cc1.I
InChIInChI=1S/C21H25N3S.HI/c1-2-24-19-5-3-4-6-20(19)25-21(24)12-9-17-7-10-18(11-8-17)23-15-13-22-14-16-23;/h3-12,21-22H,2,13-16H2,1H3;1H
InChIKeyKDPHSJJRQHWCPH-UHFFFAOYSA-N
MW479.43 g/mol
LogP4.69
Rot. Bonds4

About 3-ethyl-2-[2-(4-piperazin-1-ylphenyl)ethenyl]-2H-1,3-benzothiazole;hydroiodide

3-ethyl-2-[2-(4-piperazin-1-ylphenyl)ethenyl]-2H-1,3-benzothiazole;hydroiodide (PubChem CID 174955707) has the molecular formula C21H26IN3S and a molecular weight of 479.43 g/mol. Its IUPAC name is 3-ethyl-2-[2-(4-piperazin-1-ylphenyl)ethenyl]-2H-1,3-benzothiazole;hydroiodide.

Molecular Properties

Compound Name3-ethyl-2-[2-(4-piperazin-1-ylphenyl)ethenyl]-2H-1,3-benzothiazole;hydroiodide
PubChem CID174955707
Molecular FormulaC21H26IN3S
Molecular Weight479.43 g/mol
Exact Mass479.09
IUPAC Name3-ethyl-2-[2-(4-piperazin-1-ylphenyl)ethenyl]-2H-1,3-benzothiazole;hydroiodide
SMILESCCN1c2ccccc2SC1C=Cc1ccc(N2CCNCC2)cc1.I
InChIInChI=1S/C21H25N3S.HI/c1-2-24-19-5-3-4-6-20(19)25-21(24)12-9-17-7-10-18(11-8-17)23-15-13-22-14-16-23;/h3-12,21-22H,2,13-16H2,1H3;1H
InChIKeyKDPHSJJRQHWCPH-UHFFFAOYSA-N
XLogP4.69
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.43
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[2-(4-piperazin-1-ylphenyl)ethenyl]-2H-1,3-benzothiazole;hydroiodide?
The IUPAC name of 3-ethyl-2-[2-(4-piperazin-1-ylphenyl)ethenyl]-2H-1,3-benzothiazole;hydroiodide (CID 174955707) is 3-ethyl-2-[2-(4-piperazin-1-ylphenyl)ethenyl]-2H-1,3-benzothiazole;hydroiodide.
What is the SMILES notation for 3-ethyl-2-[2-(4-piperazin-1-ylphenyl)ethenyl]-2H-1,3-benzothiazole;hydroiodide?
The canonical SMILES for 3-ethyl-2-[2-(4-piperazin-1-ylphenyl)ethenyl]-2H-1,3-benzothiazole;hydroiodide is CCN1c2ccccc2SC1C=Cc1ccc(N2CCNCC2)cc1.I.
What is the InChIKey of 3-ethyl-2-[2-(4-piperazin-1-ylphenyl)ethenyl]-2H-1,3-benzothiazole;hydroiodide?
The InChIKey is KDPHSJJRQHWCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3S.HI/c1-2-24-19-5-3-4-6-20(19)25-21(24)12-9-17-7-10-18(11-8-17)23-15-13-22-14-16-23;/h3-12,21-22H,2,13-16H2,1H3;1H.
What are the key properties of 3-ethyl-2-[2-(4-piperazin-1-ylphenyl)ethenyl]-2H-1,3-benzothiazole;hydroiodide?
3-ethyl-2-[2-(4-piperazin-1-ylphenyl)ethenyl]-2H-1,3-benzothiazole;hydroiodide has a molecular weight of 479.43 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[2-(4-piperazin-1-ylphenyl)ethenyl]-2H-1,3-benzothiazole;hydroiodide is sourced from PubChem (CID 174955707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).