2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl cyclopropanecarboxylate

C18H20NO3S+ — CID 2308172

IUPAC2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl cyclopropanecarboxylate
SMILESCc1c(CCOC(=O)C2CC2)sc[n+]1CC(=O)c1ccccc1
InChIInChI=1S/C18H20NO3S/c1-13-17(9-10-22-18(21)15-7-8-15)23-12-19(13)11-16(20)14-5-3-2-4-6-14/h2-6,12,15H,7-11H2,1H3/q+1
InChIKeyCJBVRZDTRQEKAF-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.72
Rot. Bonds7

About 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl cyclopropanecarboxylate

2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl cyclopropanecarboxylate (PubChem CID 2308172) has the molecular formula C18H20NO3S+ and a molecular weight of 330.43 g/mol. Its IUPAC name is 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl cyclopropanecarboxylate.

Molecular Properties

Compound Name2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl cyclopropanecarboxylate
PubChem CID2308172
Molecular FormulaC18H20NO3S+
Molecular Weight330.43 g/mol
Exact Mass330.12
IUPAC Name2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl cyclopropanecarboxylate
SMILESCc1c(CCOC(=O)C2CC2)sc[n+]1CC(=O)c1ccccc1
InChIInChI=1S/C18H20NO3S/c1-13-17(9-10-22-18(21)15-7-8-15)23-12-19(13)11-16(20)14-5-3-2-4-6-14/h2-6,12,15H,7-11H2,1H3/q+1
InChIKeyCJBVRZDTRQEKAF-UHFFFAOYSA-N
XLogP2.72
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.72
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl cyclopropanecarboxylate?
The IUPAC name of 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl cyclopropanecarboxylate (CID 2308172) is 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl cyclopropanecarboxylate.
What is the SMILES notation for 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl cyclopropanecarboxylate?
The canonical SMILES for 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl cyclopropanecarboxylate is Cc1c(CCOC(=O)C2CC2)sc[n+]1CC(=O)c1ccccc1.
What is the InChIKey of 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl cyclopropanecarboxylate?
The InChIKey is CJBVRZDTRQEKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20NO3S/c1-13-17(9-10-22-18(21)15-7-8-15)23-12-19(13)11-16(20)14-5-3-2-4-6-14/h2-6,12,15H,7-11H2,1H3/q+1.
What are the key properties of 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl cyclopropanecarboxylate?
2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl cyclopropanecarboxylate has a molecular weight of 330.43 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl cyclopropanecarboxylate is sourced from PubChem (CID 2308172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).