4-[(E)-2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]benzene-1,2-diol iodide

C12H12INO2S — CID 57462901

IUPAC4-[(E)-2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]benzene-1,2-diol iodide
SMILESC[n+]1ccsc1/C=C/c1ccc(O)c(O)c1.[I-]
InChIInChI=1S/C12H11NO2S.HI/c1-13-6-7-16-12(13)5-3-9-2-4-10(14)11(15)8-9;/h2-8,15H,1H3;1H
InChIKeyDWTVLTWWWFHRLC-UHFFFAOYSA-N
MW361.20 g/mol
LogP-0.84
Rot. Bonds2

About 4-[(E)-2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]benzene-1,2-diol iodide

4-[(E)-2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]benzene-1,2-diol iodide (PubChem CID 57462901) has the molecular formula C12H12INO2S and a molecular weight of 361.20 g/mol. Its IUPAC name is 4-[(E)-2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]benzene-1,2-diol iodide.

Molecular Properties

Compound Name4-[(E)-2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]benzene-1,2-diol iodide
PubChem CID57462901
Molecular FormulaC12H12INO2S
Molecular Weight361.20 g/mol
Exact Mass360.96
IUPAC Name4-[(E)-2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]benzene-1,2-diol iodide
SMILESC[n+]1ccsc1/C=C/c1ccc(O)c(O)c1.[I-]
InChIInChI=1S/C12H11NO2S.HI/c1-13-6-7-16-12(13)5-3-9-2-4-10(14)11(15)8-9;/h2-8,15H,1H3;1H
InChIKeyDWTVLTWWWFHRLC-UHFFFAOYSA-N
XLogP-0.84
TPSA44.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.20
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]benzene-1,2-diol iodide?
The IUPAC name of 4-[(E)-2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]benzene-1,2-diol iodide (CID 57462901) is 4-[(E)-2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]benzene-1,2-diol iodide.
What is the SMILES notation for 4-[(E)-2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]benzene-1,2-diol iodide?
The canonical SMILES for 4-[(E)-2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]benzene-1,2-diol iodide is C[n+]1ccsc1/C=C/c1ccc(O)c(O)c1.[I-].
What is the InChIKey of 4-[(E)-2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]benzene-1,2-diol iodide?
The InChIKey is DWTVLTWWWFHRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S.HI/c1-13-6-7-16-12(13)5-3-9-2-4-10(14)11(15)8-9;/h2-8,15H,1H3;1H.
What are the key properties of 4-[(E)-2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]benzene-1,2-diol iodide?
4-[(E)-2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]benzene-1,2-diol iodide has a molecular weight of 361.20 g/mol, XLogP of -0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]benzene-1,2-diol iodide is sourced from PubChem (CID 57462901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).