methyl 5-[5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]thiophen-2-yl]selenophene-2-carboxylate

C21H18NO2S2Se+ — CID 155642690

IUPACmethyl 5-[5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]thiophen-2-yl]selenophene-2-carboxylate
SMILESCC[n+]1c(/C=C/c2ccc(-c3ccc(C(=O)OC)[se]3)s2)sc2ccccc21
InChIInChI=1S/C21H18NO2S2Se/c1-3-22-15-6-4-5-7-16(15)26-20(22)13-9-14-8-10-17(25-14)18-11-12-19(27-18)21(23)24-2/h4-13H,3H2,1-2H3/q+1/b13-9+
InChIKeyMEAXLETURQWCNH-UKTHLTGXSA-N
MW459.47 g/mol
LogP4.95
Rot. Bonds5

About methyl 5-[5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]thiophen-2-yl]selenophene-2-carboxylate

methyl 5-[5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]thiophen-2-yl]selenophene-2-carboxylate (PubChem CID 155642690) has the molecular formula C21H18NO2S2Se+ and a molecular weight of 459.47 g/mol. Its IUPAC name is methyl 5-[5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]thiophen-2-yl]selenophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]thiophen-2-yl]selenophene-2-carboxylate
PubChem CID155642690
Molecular FormulaC21H18NO2S2Se+
Molecular Weight459.47 g/mol
Exact Mass459.99
IUPAC Namemethyl 5-[5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]thiophen-2-yl]selenophene-2-carboxylate
SMILESCC[n+]1c(/C=C/c2ccc(-c3ccc(C(=O)OC)[se]3)s2)sc2ccccc21
InChIInChI=1S/C21H18NO2S2Se/c1-3-22-15-6-4-5-7-16(15)26-20(22)13-9-14-8-10-17(25-14)18-11-12-19(27-18)21(23)24-2/h4-13H,3H2,1-2H3/q+1/b13-9+
InChIKeyMEAXLETURQWCNH-UKTHLTGXSA-N
XLogP4.95
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 5-[5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]thiophen-2-yl]selenophene-2-carboxylate with MolForge

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Related Compounds

methyl 5-[5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate
CID 155642680
3-ethyl-2-[(E)-2-[5-(5-iodothiophen-2-yl)thiophen-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide
CID 161189474
5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]benzene-1,3-diol
CID 59595404
3-ethyl-2-[(E)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium
CID 793062
2-[(E)-2-[5-(1,3-benzothiazol-6-yl)thiophen-2-yl]ethenyl]-3-ethyl-1,3-benzothiazol-3-ium iodide
CID 158121845
3-ethyl-2-[2-(2-methoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium iodide
CID 2854883
N-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline chloride
CID 45109732
3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid
CID 5477219
[3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]pyrrolo[2,1-b][1,3]benzothiazol-1-yl]-phenylmethanone iodide
CID 15064311
4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol bromide
CID 118556169
3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3-methylanilino]propanoic acid
CID 5477220
N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide
CID 2827593

Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]thiophen-2-yl]selenophene-2-carboxylate?
The IUPAC name of methyl 5-[5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]thiophen-2-yl]selenophene-2-carboxylate (CID 155642690) is methyl 5-[5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]thiophen-2-yl]selenophene-2-carboxylate.
What is the SMILES notation for methyl 5-[5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]thiophen-2-yl]selenophene-2-carboxylate?
The canonical SMILES for methyl 5-[5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]thiophen-2-yl]selenophene-2-carboxylate is CC[n+]1c(/C=C/c2ccc(-c3ccc(C(=O)OC)[se]3)s2)sc2ccccc21.
What is the InChIKey of methyl 5-[5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]thiophen-2-yl]selenophene-2-carboxylate?
The InChIKey is MEAXLETURQWCNH-UKTHLTGXSA-N. The full InChI is InChI=1S/C21H18NO2S2Se/c1-3-22-15-6-4-5-7-16(15)26-20(22)13-9-14-8-10-17(25-14)18-11-12-19(27-18)21(23)24-2/h4-13H,3H2,1-2H3/q+1/b13-9+.
What are the key properties of methyl 5-[5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]thiophen-2-yl]selenophene-2-carboxylate?
methyl 5-[5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]thiophen-2-yl]selenophene-2-carboxylate has a molecular weight of 459.47 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]thiophen-2-yl]selenophene-2-carboxylate is sourced from PubChem (CID 155642690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).