N-[2-(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline iodide

C14H17IN2S — CID 71380353

IUPACN-[2-(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline iodide
SMILESCC[n+]1c(C)csc1C=CNc1ccccc1.[I-]
InChIInChI=1S/C14H16N2S.HI/c1-3-16-12(2)11-17-14(16)9-10-15-13-7-5-4-6-8-13;/h4-11H,3H2,1-2H3;1H
InChIKeyFQYKDRZPVHLYKM-UHFFFAOYSA-N
MW372.28 g/mol
LogP0.45
Rot. Bonds4

About N-[2-(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline iodide

N-[2-(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline iodide (PubChem CID 71380353) has the molecular formula C14H17IN2S and a molecular weight of 372.28 g/mol. Its IUPAC name is N-[2-(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline iodide.

Molecular Properties

Compound NameN-[2-(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline iodide
PubChem CID71380353
Molecular FormulaC14H17IN2S
Molecular Weight372.28 g/mol
Exact Mass372.02
IUPAC NameN-[2-(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline iodide
SMILESCC[n+]1c(C)csc1C=CNc1ccccc1.[I-]
InChIInChI=1S/C14H16N2S.HI/c1-3-16-12(2)11-17-14(16)9-10-15-13-7-5-4-6-8-13;/h4-11H,3H2,1-2H3;1H
InChIKeyFQYKDRZPVHLYKM-UHFFFAOYSA-N
XLogP0.45
TPSA15.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.28
LogP ≤ 50.45
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline iodide?
The IUPAC name of N-[2-(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline iodide (CID 71380353) is N-[2-(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline iodide.
What is the SMILES notation for N-[2-(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline iodide?
The canonical SMILES for N-[2-(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline iodide is CC[n+]1c(C)csc1C=CNc1ccccc1.[I-].
What is the InChIKey of N-[2-(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline iodide?
The InChIKey is FQYKDRZPVHLYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2S.HI/c1-3-16-12(2)11-17-14(16)9-10-15-13-7-5-4-6-8-13;/h4-11H,3H2,1-2H3;1H.
What are the key properties of N-[2-(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline iodide?
N-[2-(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline iodide has a molecular weight of 372.28 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline iodide is sourced from PubChem (CID 71380353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).