1-(1-phenylethyl)-1,3-thiazol-1-ium-2-carboxylate

C12H11NO2S — CID 172766366

IUPAC1-(1-phenylethyl)-1,3-thiazol-1-ium-2-carboxylate
SMILESCC(c1ccccc1)[s+]1ccnc1C(=O)[O-]
InChIInChI=1S/C12H11NO2S/c1-9(10-5-3-2-4-6-10)16-8-7-13-11(16)12(14)15/h2-9H,1H3
InChIKeyMJDUJQGIUUTWJW-UHFFFAOYSA-N
MW233.29 g/mol
LogP1.80
Rot. Bonds3

About 1-(1-phenylethyl)-1,3-thiazol-1-ium-2-carboxylate

1-(1-phenylethyl)-1,3-thiazol-1-ium-2-carboxylate (PubChem CID 172766366) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is 1-(1-phenylethyl)-1,3-thiazol-1-ium-2-carboxylate.

Molecular Properties

Compound Name1-(1-phenylethyl)-1,3-thiazol-1-ium-2-carboxylate
PubChem CID172766366
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name1-(1-phenylethyl)-1,3-thiazol-1-ium-2-carboxylate
SMILESCC(c1ccccc1)[s+]1ccnc1C(=O)[O-]
InChIInChI=1S/C12H11NO2S/c1-9(10-5-3-2-4-6-10)16-8-7-13-11(16)12(14)15/h2-9H,1H3
InChIKeyMJDUJQGIUUTWJW-UHFFFAOYSA-N
XLogP1.80
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylethyl)-1,3-thiazol-1-ium-2-carboxylate?
The IUPAC name of 1-(1-phenylethyl)-1,3-thiazol-1-ium-2-carboxylate (CID 172766366) is 1-(1-phenylethyl)-1,3-thiazol-1-ium-2-carboxylate.
What is the SMILES notation for 1-(1-phenylethyl)-1,3-thiazol-1-ium-2-carboxylate?
The canonical SMILES for 1-(1-phenylethyl)-1,3-thiazol-1-ium-2-carboxylate is CC(c1ccccc1)[s+]1ccnc1C(=O)[O-].
What is the InChIKey of 1-(1-phenylethyl)-1,3-thiazol-1-ium-2-carboxylate?
The InChIKey is MJDUJQGIUUTWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c1-9(10-5-3-2-4-6-10)16-8-7-13-11(16)12(14)15/h2-9H,1H3.
What are the key properties of 1-(1-phenylethyl)-1,3-thiazol-1-ium-2-carboxylate?
1-(1-phenylethyl)-1,3-thiazol-1-ium-2-carboxylate has a molecular weight of 233.29 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylethyl)-1,3-thiazol-1-ium-2-carboxylate is sourced from PubChem (CID 172766366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).