3-ethyl-2-methyl-5-phenylthieno[2,3-d][1,3]thiazol-3-ium iodide

C14H14INS2 — CID 13216392

IUPAC3-ethyl-2-methyl-5-phenylthieno[2,3-d][1,3]thiazol-3-ium iodide
SMILESCC[n+]1c(C)sc2cc(-c3ccccc3)sc21.[I-]
InChIInChI=1S/C14H14NS2.HI/c1-3-15-10(2)16-13-9-12(17-14(13)15)11-7-5-4-6-8-11;/h4-9H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyVPKNZWGVTMSTDF-UHFFFAOYSA-M
MW387.31 g/mol
LogP1.25
Rot. Bonds2

About 3-ethyl-2-methyl-5-phenylthieno[2,3-d][1,3]thiazol-3-ium iodide

3-ethyl-2-methyl-5-phenylthieno[2,3-d][1,3]thiazol-3-ium iodide (PubChem CID 13216392) has the molecular formula C14H14INS2 and a molecular weight of 387.31 g/mol. Its IUPAC name is 3-ethyl-2-methyl-5-phenylthieno[2,3-d][1,3]thiazol-3-ium iodide.

Molecular Properties

Compound Name3-ethyl-2-methyl-5-phenylthieno[2,3-d][1,3]thiazol-3-ium iodide
PubChem CID13216392
Molecular FormulaC14H14INS2
Molecular Weight387.31 g/mol
Exact Mass386.96
IUPAC Name3-ethyl-2-methyl-5-phenylthieno[2,3-d][1,3]thiazol-3-ium iodide
SMILESCC[n+]1c(C)sc2cc(-c3ccccc3)sc21.[I-]
InChIInChI=1S/C14H14NS2.HI/c1-3-15-10(2)16-13-9-12(17-14(13)15)11-7-5-4-6-8-11;/h4-9H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyVPKNZWGVTMSTDF-UHFFFAOYSA-M
XLogP1.25
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.31
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methyl-4-(4-phenylphenyl)-1,3-thiazol-3-ium
CID 54222066
2-methyl-3-[2-(2-methyl-5-phenylthiophen-3-yl)phenyl]-5-phenylthiophene
CID 90888254
trimethyl-[3-(2-methyl-5-phenyl-1,3-benzothiazol-3-ium-3-yl)propyl]azanium
CID 18331025
1-ethyl-2-methyl-4H-[1,3]thiazolo[5,4-b]indol-1-ium iodide
CID 126467920
ethane;2-ethyl-N-methyl-5-phenylthiophen-3-amine
CID 167489781
2-methylsulfanyl-5-phenylthiophene;toluene
CID 175211838
2-[3,5-bis(5-phenylthiophen-2-yl)phenyl]-5-phenylthiophene
CID 11734344
3-ethyl-2,5,6-trimethylthieno[2,3-d][1,3]thiazol-3-ium
CID 947996
3-ethyl-2-methylbenzo[g][1,3]benzothiazol-3-ium chloride
CID 163329939
3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propan-1-ol iodide
CID 45379286
N-[4-(1-benzothiophen-2-yl)phenyl]-N-[4-[4-(N-[4-(1-benzothiophen-2-yl)phenyl]-4-methylanilino)phenyl]phenyl]-4-methylaniline;N-[4-(1-benzothiophen-2-yl)phenyl]-N-[4-[4-(N-[4-(1-benzothiophen-2-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenylaniline;4-[4-(1-benzothiophen-2-yl)phenyl]-N-[4-[4-(N-[4-[4-(1-benzothiophen-2-yl)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 158392817
ethane;2-ethylsulfanyl-6-phenylthiopyran-4-one
CID 91591273

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-methyl-5-phenylthieno[2,3-d][1,3]thiazol-3-ium iodide?
The IUPAC name of 3-ethyl-2-methyl-5-phenylthieno[2,3-d][1,3]thiazol-3-ium iodide (CID 13216392) is 3-ethyl-2-methyl-5-phenylthieno[2,3-d][1,3]thiazol-3-ium iodide.
What is the SMILES notation for 3-ethyl-2-methyl-5-phenylthieno[2,3-d][1,3]thiazol-3-ium iodide?
The canonical SMILES for 3-ethyl-2-methyl-5-phenylthieno[2,3-d][1,3]thiazol-3-ium iodide is CC[n+]1c(C)sc2cc(-c3ccccc3)sc21.[I-].
What is the InChIKey of 3-ethyl-2-methyl-5-phenylthieno[2,3-d][1,3]thiazol-3-ium iodide?
The InChIKey is VPKNZWGVTMSTDF-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14NS2.HI/c1-3-15-10(2)16-13-9-12(17-14(13)15)11-7-5-4-6-8-11;/h4-9H,3H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-ethyl-2-methyl-5-phenylthieno[2,3-d][1,3]thiazol-3-ium iodide?
3-ethyl-2-methyl-5-phenylthieno[2,3-d][1,3]thiazol-3-ium iodide has a molecular weight of 387.31 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methyl-5-phenylthieno[2,3-d][1,3]thiazol-3-ium iodide is sourced from PubChem (CID 13216392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).