1-ethyl-2-methyl-4H-[1,3]thiazolo[5,4-b]indol-1-ium iodide

C12H13IN2S — CID 126467920

IUPAC1-ethyl-2-methyl-4H-[1,3]thiazolo[5,4-b]indol-1-ium iodide
SMILESCC[n+]1c(C)sc2[nH]c3ccccc3c21.[I-]
InChIInChI=1S/C12H13N2S.HI/c1-3-14-8(2)15-12-11(14)9-6-4-5-7-10(9)13-12;/h4-7,13H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyMFOUXUWETNWVSO-UHFFFAOYSA-M
MW344.22 g/mol
LogP0.00
Rot. Bonds1

About 1-ethyl-2-methyl-4H-[1,3]thiazolo[5,4-b]indol-1-ium iodide

1-ethyl-2-methyl-4H-[1,3]thiazolo[5,4-b]indol-1-ium iodide (PubChem CID 126467920) has the molecular formula C12H13IN2S and a molecular weight of 344.22 g/mol. Its IUPAC name is 1-ethyl-2-methyl-4H-[1,3]thiazolo[5,4-b]indol-1-ium iodide.

Molecular Properties

Compound Name1-ethyl-2-methyl-4H-[1,3]thiazolo[5,4-b]indol-1-ium iodide
PubChem CID126467920
Molecular FormulaC12H13IN2S
Molecular Weight344.22 g/mol
Exact Mass343.98
IUPAC Name1-ethyl-2-methyl-4H-[1,3]thiazolo[5,4-b]indol-1-ium iodide
SMILESCC[n+]1c(C)sc2[nH]c3ccccc3c21.[I-]
InChIInChI=1S/C12H13N2S.HI/c1-3-14-8(2)15-12-11(14)9-6-4-5-7-10(9)13-12;/h4-7,13H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyMFOUXUWETNWVSO-UHFFFAOYSA-M
XLogP0.00
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

3-ethyl-2-methylbenzo[g][1,3]benzothiazol-3-ium chloride
CID 163329939
bis(9H-carbazole);propane
CID 90987002
butane;2,3-dimethyl-1H-indole
CID 143059445
9H-carbazole;ethane
CID 91098062
bis(9H-carbazole);ethane
CID 145072085
5,11-dimethyl-10H-indolo[3,2-b]quinolin-5-ium iodide
CID 71681954
9H-carbazole
CID 66668984
3-ethyl-2-methyl-1H-indole;propane
CID 156727003
bromomethane;9H-carbazole
CID 67594562
9H-carbazole;propane-1,1-diol
CID 19846299
9H-carbazole;copper
CID 159878189
bis(9H-carbazole);platinum(2+)
CID 175826437

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-methyl-4H-[1,3]thiazolo[5,4-b]indol-1-ium iodide?
The IUPAC name of 1-ethyl-2-methyl-4H-[1,3]thiazolo[5,4-b]indol-1-ium iodide (CID 126467920) is 1-ethyl-2-methyl-4H-[1,3]thiazolo[5,4-b]indol-1-ium iodide.
What is the SMILES notation for 1-ethyl-2-methyl-4H-[1,3]thiazolo[5,4-b]indol-1-ium iodide?
The canonical SMILES for 1-ethyl-2-methyl-4H-[1,3]thiazolo[5,4-b]indol-1-ium iodide is CC[n+]1c(C)sc2[nH]c3ccccc3c21.[I-].
What is the InChIKey of 1-ethyl-2-methyl-4H-[1,3]thiazolo[5,4-b]indol-1-ium iodide?
The InChIKey is MFOUXUWETNWVSO-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13N2S.HI/c1-3-14-8(2)15-12-11(14)9-6-4-5-7-10(9)13-12;/h4-7,13H,3H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-ethyl-2-methyl-4H-[1,3]thiazolo[5,4-b]indol-1-ium iodide?
1-ethyl-2-methyl-4H-[1,3]thiazolo[5,4-b]indol-1-ium iodide has a molecular weight of 344.22 g/mol, XLogP of 0.00, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-methyl-4H-[1,3]thiazolo[5,4-b]indol-1-ium iodide is sourced from PubChem (CID 126467920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).