2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-5H-telluropyrano[2,3-d][1,3]thiazol-3-ium iodide

C19H19IN2S2Te — CID 88602637

IUPAC2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-5H-telluropyrano[2,3-d][1,3]thiazol-3-ium iodide
SMILESCCN1C(=CC=Cc2sc3c([n+]2C)[Te]CC=C3)Sc2ccccc21.[I-]
InChIInChI=1S/C19H19N2S2Te.HI/c1-3-21-14-8-4-5-9-15(14)22-18(21)12-6-11-17-20(2)19-16(23-17)10-7-13-24-19;/h4-12H,3,13H2,1-2H3;1H/q+1;/p-1
InChIKeyNCJSRPZPWABWFL-UHFFFAOYSA-M
MW594.01 g/mol
LogP0.84
Rot. Bonds3

About 2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-5H-telluropyrano[2,3-d][1,3]thiazol-3-ium iodide

2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-5H-telluropyrano[2,3-d][1,3]thiazol-3-ium iodide (PubChem CID 88602637) has the molecular formula C19H19IN2S2Te and a molecular weight of 594.01 g/mol. Its IUPAC name is 2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-5H-telluropyrano[2,3-d][1,3]thiazol-3-ium iodide.

Molecular Properties

Compound Name2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-5H-telluropyrano[2,3-d][1,3]thiazol-3-ium iodide
PubChem CID88602637
Molecular FormulaC19H19IN2S2Te
Molecular Weight594.01 g/mol
Exact Mass595.91
IUPAC Name2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-5H-telluropyrano[2,3-d][1,3]thiazol-3-ium iodide
SMILESCCN1C(=CC=Cc2sc3c([n+]2C)[Te]CC=C3)Sc2ccccc21.[I-]
InChIInChI=1S/C19H19N2S2Te.HI/c1-3-21-14-8-4-5-9-15(14)22-18(21)12-6-11-17-20(2)19-16(23-17)10-7-13-24-19;/h4-12H,3,13H2,1-2H3;1H/q+1;/p-1
InChIKeyNCJSRPZPWABWFL-UHFFFAOYSA-M
XLogP0.84
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.01
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-5H-telluropyrano[2,3-d][1,3]thiazol-3-ium iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole chloride
CID 13435579
3-ethyl-2-[5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole iodide
CID 10578
(2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole iodide
CID 6433197
3-ethyl-2-[(E,3E)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-6-phenyl-1,3-benzothiazol-3-ium
CID 2332446
carbanide;3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole
CID 158866505
3-ethyl-2-[3-(3-ethyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole iodide
CID 159299617
3-[2-[(E,3Z)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 22310334
3-ethyl-2-[(1-methyl-2,6-diphenylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 75984175
(2E)-2-[(E,4Z)-4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-3,4-dihydronaphthalen-1-one
CID 44669381
(2Z,5E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentan-1-one
CID 44669516
triethyl-[3-[2-[7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]propyl]azanium
CID 58675755
2-[(1E,3E,5E,7Z)-7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-3-(3-naphthalen-2-ylpropyl)-1,3-benzothiazol-3-ium
CID 89165949

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-5H-telluropyrano[2,3-d][1,3]thiazol-3-ium iodide?
The IUPAC name of 2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-5H-telluropyrano[2,3-d][1,3]thiazol-3-ium iodide (CID 88602637) is 2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-5H-telluropyrano[2,3-d][1,3]thiazol-3-ium iodide.
What is the SMILES notation for 2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-5H-telluropyrano[2,3-d][1,3]thiazol-3-ium iodide?
The canonical SMILES for 2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-5H-telluropyrano[2,3-d][1,3]thiazol-3-ium iodide is CCN1C(=CC=Cc2sc3c([n+]2C)[Te]CC=C3)Sc2ccccc21.[I-].
What is the InChIKey of 2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-5H-telluropyrano[2,3-d][1,3]thiazol-3-ium iodide?
The InChIKey is NCJSRPZPWABWFL-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H19N2S2Te.HI/c1-3-21-14-8-4-5-9-15(14)22-18(21)12-6-11-17-20(2)19-16(23-17)10-7-13-24-19;/h4-12H,3,13H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-5H-telluropyrano[2,3-d][1,3]thiazol-3-ium iodide?
2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-5H-telluropyrano[2,3-d][1,3]thiazol-3-ium iodide has a molecular weight of 594.01 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-5H-telluropyrano[2,3-d][1,3]thiazol-3-ium iodide is sourced from PubChem (CID 88602637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).