7-methyl-6-phenyl-5-[(E)-2-thiophen-2-ylethenyl]imidazo[2,1-b][1,3]thiazol-7-ium iodide

C18H15IN2S2 — CID 10389044

IUPAC7-methyl-6-phenyl-5-[(E)-2-thiophen-2-ylethenyl]imidazo[2,1-b][1,3]thiazol-7-ium iodide
SMILESC[n+]1c(-c2ccccc2)c(/C=C/c2cccs2)n2ccsc21.[I-]
InChIInChI=1S/C18H15N2S2.HI/c1-19-17(14-6-3-2-4-7-14)16(20-11-13-22-18(19)20)10-9-15-8-5-12-21-15;/h2-13H,1H3;1H/q+1;/p-1/b10-9+;
InChIKeyWQCGKBHYKMNGOX-RRABGKBLSA-M
MW450.37 g/mol
LogP1.73
Rot. Bonds3

About 7-methyl-6-phenyl-5-[(E)-2-thiophen-2-ylethenyl]imidazo[2,1-b][1,3]thiazol-7-ium iodide

7-methyl-6-phenyl-5-[(E)-2-thiophen-2-ylethenyl]imidazo[2,1-b][1,3]thiazol-7-ium iodide (PubChem CID 10389044) has the molecular formula C18H15IN2S2 and a molecular weight of 450.37 g/mol. Its IUPAC name is 7-methyl-6-phenyl-5-[(E)-2-thiophen-2-ylethenyl]imidazo[2,1-b][1,3]thiazol-7-ium iodide.

Molecular Properties

Compound Name7-methyl-6-phenyl-5-[(E)-2-thiophen-2-ylethenyl]imidazo[2,1-b][1,3]thiazol-7-ium iodide
PubChem CID10389044
Molecular FormulaC18H15IN2S2
Molecular Weight450.37 g/mol
Exact Mass449.97
IUPAC Name7-methyl-6-phenyl-5-[(E)-2-thiophen-2-ylethenyl]imidazo[2,1-b][1,3]thiazol-7-ium iodide
SMILESC[n+]1c(-c2ccccc2)c(/C=C/c2cccs2)n2ccsc21.[I-]
InChIInChI=1S/C18H15N2S2.HI/c1-19-17(14-6-3-2-4-7-14)16(20-11-13-22-18(19)20)10-9-15-8-5-12-21-15;/h2-13H,1H3;1H/q+1;/p-1/b10-9+;
InChIKeyWQCGKBHYKMNGOX-RRABGKBLSA-M
XLogP1.73
TPSA8.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 51.73
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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Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-phenyl-5-[(E)-2-thiophen-2-ylethenyl]imidazo[2,1-b][1,3]thiazol-7-ium iodide?
The IUPAC name of 7-methyl-6-phenyl-5-[(E)-2-thiophen-2-ylethenyl]imidazo[2,1-b][1,3]thiazol-7-ium iodide (CID 10389044) is 7-methyl-6-phenyl-5-[(E)-2-thiophen-2-ylethenyl]imidazo[2,1-b][1,3]thiazol-7-ium iodide.
What is the SMILES notation for 7-methyl-6-phenyl-5-[(E)-2-thiophen-2-ylethenyl]imidazo[2,1-b][1,3]thiazol-7-ium iodide?
The canonical SMILES for 7-methyl-6-phenyl-5-[(E)-2-thiophen-2-ylethenyl]imidazo[2,1-b][1,3]thiazol-7-ium iodide is C[n+]1c(-c2ccccc2)c(/C=C/c2cccs2)n2ccsc21.[I-].
What is the InChIKey of 7-methyl-6-phenyl-5-[(E)-2-thiophen-2-ylethenyl]imidazo[2,1-b][1,3]thiazol-7-ium iodide?
The InChIKey is WQCGKBHYKMNGOX-RRABGKBLSA-M. The full InChI is InChI=1S/C18H15N2S2.HI/c1-19-17(14-6-3-2-4-7-14)16(20-11-13-22-18(19)20)10-9-15-8-5-12-21-15;/h2-13H,1H3;1H/q+1;/p-1/b10-9+;.
What are the key properties of 7-methyl-6-phenyl-5-[(E)-2-thiophen-2-ylethenyl]imidazo[2,1-b][1,3]thiazol-7-ium iodide?
7-methyl-6-phenyl-5-[(E)-2-thiophen-2-ylethenyl]imidazo[2,1-b][1,3]thiazol-7-ium iodide has a molecular weight of 450.37 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-6-phenyl-5-[(E)-2-thiophen-2-ylethenyl]imidazo[2,1-b][1,3]thiazol-7-ium iodide is sourced from PubChem (CID 10389044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).