3-ethyl-2-[(E)-2-[5-(5-iodothiophen-2-yl)thiophen-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide

C19H15I2NS3 — CID 161189474

IUPAC3-ethyl-2-[(E)-2-[5-(5-iodothiophen-2-yl)thiophen-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide
SMILESCC[n+]1c(/C=C/c2ccc(-c3ccc(I)s3)s2)sc2ccccc21.[I-]
InChIInChI=1S/C19H15INS3.HI/c1-2-21-14-5-3-4-6-15(14)24-19(21)12-8-13-7-9-16(22-13)17-10-11-18(20)23-17;/h3-12H,2H2,1H3;1H/q+1;/p-1/b12-8+;
InChIKeyISXIMYAHFLDCFB-MXZHIVQLSA-M
MW607.35 g/mol
LogP3.78
Rot. Bonds4

About 3-ethyl-2-[(E)-2-[5-(5-iodothiophen-2-yl)thiophen-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide

3-ethyl-2-[(E)-2-[5-(5-iodothiophen-2-yl)thiophen-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide (PubChem CID 161189474) has the molecular formula C19H15I2NS3 and a molecular weight of 607.35 g/mol. Its IUPAC name is 3-ethyl-2-[(E)-2-[5-(5-iodothiophen-2-yl)thiophen-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide.

Molecular Properties

Compound Name3-ethyl-2-[(E)-2-[5-(5-iodothiophen-2-yl)thiophen-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide
PubChem CID161189474
Molecular FormulaC19H15I2NS3
Molecular Weight607.35 g/mol
Exact Mass606.85
IUPAC Name3-ethyl-2-[(E)-2-[5-(5-iodothiophen-2-yl)thiophen-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide
SMILESCC[n+]1c(/C=C/c2ccc(-c3ccc(I)s3)s2)sc2ccccc21.[I-]
InChIInChI=1S/C19H15INS3.HI/c1-2-21-14-5-3-4-6-15(14)24-19(21)12-8-13-7-9-16(22-13)17-10-11-18(20)23-17;/h3-12H,2H2,1H3;1H/q+1;/p-1/b12-8+;
InChIKeyISXIMYAHFLDCFB-MXZHIVQLSA-M
XLogP3.78
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.35
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-2-[5-(1,3-benzothiazol-6-yl)thiophen-2-yl]ethenyl]-3-ethyl-1,3-benzothiazol-3-ium iodide
CID 158121845
methyl 5-[5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]thiophen-2-yl]selenophene-2-carboxylate
CID 155642690
3-ethyl-2-[2-(2-methoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium iodide
CID 2854883
5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]benzene-1,3-diol
CID 59595404
N-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline chloride
CID 45109732
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-[(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
2-[(Z)-2-chloroprop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium
CID 57015711
(E)-1-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-ol chloride
CID 23192492
3-ethyl-2-[(E)-2-pyren-1-ylethenyl]-1,3-benzothiazol-3-ium
CID 132514178
2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-3-ethyl-1,3-benzothiazol-3-ium
CID 59809417
2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-methoxyphenol
CID 118556172

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(E)-2-[5-(5-iodothiophen-2-yl)thiophen-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide?
The IUPAC name of 3-ethyl-2-[(E)-2-[5-(5-iodothiophen-2-yl)thiophen-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide (CID 161189474) is 3-ethyl-2-[(E)-2-[5-(5-iodothiophen-2-yl)thiophen-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide.
What is the SMILES notation for 3-ethyl-2-[(E)-2-[5-(5-iodothiophen-2-yl)thiophen-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide?
The canonical SMILES for 3-ethyl-2-[(E)-2-[5-(5-iodothiophen-2-yl)thiophen-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide is CC[n+]1c(/C=C/c2ccc(-c3ccc(I)s3)s2)sc2ccccc21.[I-].
What is the InChIKey of 3-ethyl-2-[(E)-2-[5-(5-iodothiophen-2-yl)thiophen-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide?
The InChIKey is ISXIMYAHFLDCFB-MXZHIVQLSA-M. The full InChI is InChI=1S/C19H15INS3.HI/c1-2-21-14-5-3-4-6-15(14)24-19(21)12-8-13-7-9-16(22-13)17-10-11-18(20)23-17;/h3-12H,2H2,1H3;1H/q+1;/p-1/b12-8+;.
What are the key properties of 3-ethyl-2-[(E)-2-[5-(5-iodothiophen-2-yl)thiophen-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide?
3-ethyl-2-[(E)-2-[5-(5-iodothiophen-2-yl)thiophen-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide has a molecular weight of 607.35 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(E)-2-[5-(5-iodothiophen-2-yl)thiophen-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide is sourced from PubChem (CID 161189474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).