[3-[[2-[(1E,3E)-4-[6-(methylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]-2-(oxan-2-yloxy)propoxy] thiohypoiodite

C25H28IN3O4S2 — CID 144649868

IUPAC[3-[[2-[(1E,3E)-4-[6-(methylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]-2-(oxan-2-yloxy)propoxy] thiohypoiodite
SMILESCNc1ccc(/C=C/C=C/c2nc3ccc(OCC(COSI)OC4CCCCO4)cc3s2)cn1
InChIInChI=1S/C25H28IN3O4S2/c1-27-23-12-9-18(15-28-23)6-2-3-7-24-29-21-11-10-19(14-22(21)34-24)31-16-20(17-32-35-26)33-25-8-4-5-13-30-25/h2-3,6-7,9-12,14-15,20,25H,4-5,8,13,16-17H2,1H3,(H,27,28)/b6-2+,7-3+
InChIKeyPRHGAJLTHWXUAB-YPCIICBESA-N
MW625.55 g/mol
LogP6.76
Rot. Bonds12

About [3-[[2-[(1E,3E)-4-[6-(methylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]-2-(oxan-2-yloxy)propoxy] thiohypoiodite

[3-[[2-[(1E,3E)-4-[6-(methylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]-2-(oxan-2-yloxy)propoxy] thiohypoiodite (PubChem CID 144649868) has the molecular formula C25H28IN3O4S2 and a molecular weight of 625.55 g/mol. Its IUPAC name is [3-[[2-[(1E,3E)-4-[6-(methylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]-2-(oxan-2-yloxy)propoxy] thiohypoiodite.

Molecular Properties

Compound Name[3-[[2-[(1E,3E)-4-[6-(methylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]-2-(oxan-2-yloxy)propoxy] thiohypoiodite
PubChem CID144649868
Molecular FormulaC25H28IN3O4S2
Molecular Weight625.55 g/mol
Exact Mass625.06
IUPAC Name[3-[[2-[(1E,3E)-4-[6-(methylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]-2-(oxan-2-yloxy)propoxy] thiohypoiodite
SMILESCNc1ccc(/C=C/C=C/c2nc3ccc(OCC(COSI)OC4CCCCO4)cc3s2)cn1
InChIInChI=1S/C25H28IN3O4S2/c1-27-23-12-9-18(15-28-23)6-2-3-7-24-29-21-11-10-19(14-22(21)34-24)31-16-20(17-32-35-26)33-25-8-4-5-13-30-25/h2-3,6-7,9-12,14-15,20,25H,4-5,8,13,16-17H2,1H3,(H,27,28)/b6-2+,7-3+
InChIKeyPRHGAJLTHWXUAB-YPCIICBESA-N
XLogP6.76
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.55
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-[(1E,3E)-4-[6-(methylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]-2-(oxan-2-yloxy)propoxy] thiohypoiodite?
The IUPAC name of [3-[[2-[(1E,3E)-4-[6-(methylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]-2-(oxan-2-yloxy)propoxy] thiohypoiodite (CID 144649868) is [3-[[2-[(1E,3E)-4-[6-(methylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]-2-(oxan-2-yloxy)propoxy] thiohypoiodite.
What is the SMILES notation for [3-[[2-[(1E,3E)-4-[6-(methylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]-2-(oxan-2-yloxy)propoxy] thiohypoiodite?
The canonical SMILES for [3-[[2-[(1E,3E)-4-[6-(methylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]-2-(oxan-2-yloxy)propoxy] thiohypoiodite is CNc1ccc(/C=C/C=C/c2nc3ccc(OCC(COSI)OC4CCCCO4)cc3s2)cn1.
What is the InChIKey of [3-[[2-[(1E,3E)-4-[6-(methylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]-2-(oxan-2-yloxy)propoxy] thiohypoiodite?
The InChIKey is PRHGAJLTHWXUAB-YPCIICBESA-N. The full InChI is InChI=1S/C25H28IN3O4S2/c1-27-23-12-9-18(15-28-23)6-2-3-7-24-29-21-11-10-19(14-22(21)34-24)31-16-20(17-32-35-26)33-25-8-4-5-13-30-25/h2-3,6-7,9-12,14-15,20,25H,4-5,8,13,16-17H2,1H3,(H,27,28)/b6-2+,7-3+.
What are the key properties of [3-[[2-[(1E,3E)-4-[6-(methylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]-2-(oxan-2-yloxy)propoxy] thiohypoiodite?
[3-[[2-[(1E,3E)-4-[6-(methylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]-2-(oxan-2-yloxy)propoxy] thiohypoiodite has a molecular weight of 625.55 g/mol, XLogP of 6.76, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[(1E,3E)-4-[6-(methylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]-2-(oxan-2-yloxy)propoxy] thiohypoiodite is sourced from PubChem (CID 144649868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).