ethane;3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propoxy thiohypoiodite

C19H23IN2O2S2 — CID 144970959

IUPACethane;3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propoxy thiohypoiodite
SMILESCC.CNc1ccc(-c2nc3ccc(OCCCOSI)cc3s2)cc1
InChIInChI=1S/C17H17IN2O2S2.C2H6/c1-19-13-5-3-12(4-6-13)17-20-15-8-7-14(11-16(15)23-17)21-9-2-10-22-24-18;1-2/h3-8,11,19H,2,9-10H2,1H3;1-2H3
InChIKeyJWIPGAFBBHYSAR-UHFFFAOYSA-N
MW502.44 g/mol
LogP6.81
Rot. Bonds8

About ethane;3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propoxy thiohypoiodite

ethane;3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propoxy thiohypoiodite (PubChem CID 144970959) has the molecular formula C19H23IN2O2S2 and a molecular weight of 502.44 g/mol. Its IUPAC name is ethane;3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propoxy thiohypoiodite.

Molecular Properties

Compound Nameethane;3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propoxy thiohypoiodite
PubChem CID144970959
Molecular FormulaC19H23IN2O2S2
Molecular Weight502.44 g/mol
Exact Mass502.02
IUPAC Nameethane;3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propoxy thiohypoiodite
SMILESCC.CNc1ccc(-c2nc3ccc(OCCCOSI)cc3s2)cc1
InChIInChI=1S/C17H17IN2O2S2.C2H6/c1-19-13-5-3-12(4-6-13)17-20-15-8-7-14(11-16(15)23-17)21-9-2-10-22-24-18;1-2/h3-8,11,19H,2,9-10H2,1H3;1-2H3
InChIKeyJWIPGAFBBHYSAR-UHFFFAOYSA-N
XLogP6.81
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.44
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]-N-methylaniline
CID 75238702
2-[2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]ethoxy]ethanol
CID 68933643
(2S)-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propane-1,2-diol
CID 122413466
1-(18F)fluoro-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol
CID 52933240
(2S)-1-fluoro-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol
CID 122413432
6-dodecoxy-2-(4-dodecoxyphenyl)-1,3-benzothiazole
CID 102049010
3-fluoro-2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-1-ol
CID 25145561
2-[[2-(4-chlorophenyl)-1,3-benzothiazol-6-yl]oxy]ethanamine
CID 82190051
4-[6-[2-[2-(aminomethoxy)ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N,N-dimethylaniline
CID 172537261
4-[6-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N,N-dimethylaniline
CID 172537270
3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-1,1-dimethylurea
CID 166207444
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[3-(4-methylphenoxy)propyl]urea
CID 108881442

Frequently Asked Questions

What is the IUPAC name of ethane;3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propoxy thiohypoiodite?
The IUPAC name of ethane;3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propoxy thiohypoiodite (CID 144970959) is ethane;3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propoxy thiohypoiodite.
What is the SMILES notation for ethane;3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propoxy thiohypoiodite?
The canonical SMILES for ethane;3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propoxy thiohypoiodite is CC.CNc1ccc(-c2nc3ccc(OCCCOSI)cc3s2)cc1.
What is the InChIKey of ethane;3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propoxy thiohypoiodite?
The InChIKey is JWIPGAFBBHYSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17IN2O2S2.C2H6/c1-19-13-5-3-12(4-6-13)17-20-15-8-7-14(11-16(15)23-17)21-9-2-10-22-24-18;1-2/h3-8,11,19H,2,9-10H2,1H3;1-2H3.
What are the key properties of ethane;3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propoxy thiohypoiodite?
ethane;3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propoxy thiohypoiodite has a molecular weight of 502.44 g/mol, XLogP of 6.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propoxy thiohypoiodite is sourced from PubChem (CID 144970959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).