3-[2-[(E)-2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

C17H14ClN3O3S3 — CID 135874996

IUPAC3-[2-[(E)-2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
SMILESO=S(=O)([O-])CCC[n+]1c(/C=C/c2c(Cl)nc3sccn23)sc2ccccc21
InChIInChI=1S/C17H14ClN3O3S3/c18-16-13(21-9-10-25-17(21)19-16)6-7-15-20(8-3-11-27(22,23)24)12-4-1-2-5-14(12)26-15/h1-2,4-7,9-10H,3,8,11H2
InChIKeyAKQUVAQHWIKUNW-UHFFFAOYSA-N
MW439.97 g/mol
LogP3.66
Rot. Bonds6

About 3-[2-[(E)-2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

3-[2-[(E)-2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 135874996) has the molecular formula C17H14ClN3O3S3 and a molecular weight of 439.97 g/mol. Its IUPAC name is 3-[2-[(E)-2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-[(E)-2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
PubChem CID135874996
Molecular FormulaC17H14ClN3O3S3
Molecular Weight439.97 g/mol
Exact Mass438.99
IUPAC Name3-[2-[(E)-2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
SMILESO=S(=O)([O-])CCC[n+]1c(/C=C/c2c(Cl)nc3sccn23)sc2ccccc21
InChIInChI=1S/C17H14ClN3O3S3/c18-16-13(21-9-10-25-17(21)19-16)6-7-15-20(8-3-11-27(22,23)24)12-4-1-2-5-14(12)26-15/h1-2,4-7,9-10H,3,8,11H2
InChIKeyAKQUVAQHWIKUNW-UHFFFAOYSA-N
XLogP3.66
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.97
LogP ≤ 53.66
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?
The IUPAC name of 3-[2-[(E)-2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate (CID 135874996) is 3-[2-[(E)-2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[2-[(E)-2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?
The canonical SMILES for 3-[2-[(E)-2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate is O=S(=O)([O-])CCC[n+]1c(/C=C/c2c(Cl)nc3sccn23)sc2ccccc21.
What is the InChIKey of 3-[2-[(E)-2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?
The InChIKey is AKQUVAQHWIKUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O3S3/c18-16-13(21-9-10-25-17(21)19-16)6-7-15-20(8-3-11-27(22,23)24)12-4-1-2-5-14(12)26-15/h1-2,4-7,9-10H,3,8,11H2.
What are the key properties of 3-[2-[(E)-2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?
3-[2-[(E)-2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 439.97 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 135874996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).