ethyl 2-(3-phenyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)acetate

C15H17N2O2S+ — CID 15750485

IUPACethyl 2-(3-phenyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)acetate
SMILESCCOC(=O)CN1CC[n+]2c(-c3ccccc3)csc21
InChIInChI=1S/C15H17N2O2S/c1-2-19-14(18)10-16-8-9-17-13(11-20-15(16)17)12-6-4-3-5-7-12/h3-7,11H,2,8-10H2,1H3/q+1
InChIKeyZFACNYBJEDGRGL-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.09
Rot. Bonds4

About ethyl 2-(3-phenyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)acetate

ethyl 2-(3-phenyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)acetate (PubChem CID 15750485) has the molecular formula C15H17N2O2S+ and a molecular weight of 289.38 g/mol. Its IUPAC name is ethyl 2-(3-phenyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-phenyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)acetate
PubChem CID15750485
Molecular FormulaC15H17N2O2S+
Molecular Weight289.38 g/mol
Exact Mass289.10
IUPAC Nameethyl 2-(3-phenyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)acetate
SMILESCCOC(=O)CN1CC[n+]2c(-c3ccccc3)csc21
InChIInChI=1S/C15H17N2O2S/c1-2-19-14(18)10-16-8-9-17-13(11-20-15(16)17)12-6-4-3-5-7-12/h3-7,11H,2,8-10H2,1H3/q+1
InChIKeyZFACNYBJEDGRGL-UHFFFAOYSA-N
XLogP2.09
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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ethyl 2-(3-oxo-5-phenyl-1,4-thiazin-4-yl)acetate
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ethyl 2-[(4R)-4-(dibenzylamino)-2-oxopiperidin-1-yl]acetate
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ethyl 2-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]acetate
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ethyl 2-(2-sulfanylidenepyrrolidin-1-yl)acetate
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ethyl 2-(4-chloro-5-methyl-3-phenylpyrazol-1-yl)acetate
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ethyl 2-(2-oxocyclohepta[b]pyrrol-1-yl)acetate
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ethyl 2-(2,5-dimethylpyrrol-1-yl)acetate
CID 12894114

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-phenyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)acetate?
The IUPAC name of ethyl 2-(3-phenyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)acetate (CID 15750485) is ethyl 2-(3-phenyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)acetate.
What is the SMILES notation for ethyl 2-(3-phenyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)acetate?
The canonical SMILES for ethyl 2-(3-phenyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)acetate is CCOC(=O)CN1CC[n+]2c(-c3ccccc3)csc21.
What is the InChIKey of ethyl 2-(3-phenyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)acetate?
The InChIKey is ZFACNYBJEDGRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N2O2S/c1-2-19-14(18)10-16-8-9-17-13(11-20-15(16)17)12-6-4-3-5-7-12/h3-7,11H,2,8-10H2,1H3/q+1.
What are the key properties of ethyl 2-(3-phenyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)acetate?
ethyl 2-(3-phenyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)acetate has a molecular weight of 289.38 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-phenyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)acetate is sourced from PubChem (CID 15750485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).