2-phenylethyl 4-oxo-4-(1,3-thiazol-2-ylamino)butanoate

C15H16N2O3S — CID 3163597

IUPAC2-phenylethyl 4-oxo-4-(1,3-thiazol-2-ylamino)butanoate
SMILESO=C(CCC(=O)OCCc1ccccc1)Nc1nccs1
InChIInChI=1S/C15H16N2O3S/c18-13(17-15-16-9-11-21-15)6-7-14(19)20-10-8-12-4-2-1-3-5-12/h1-5,9,11H,6-8,10H2,(H,16,17,18)
InChIKeyYJXWYQBZWCGDKK-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.65
Rot. Bonds7

About 2-phenylethyl 4-oxo-4-(1,3-thiazol-2-ylamino)butanoate

2-phenylethyl 4-oxo-4-(1,3-thiazol-2-ylamino)butanoate (PubChem CID 3163597) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-phenylethyl 4-oxo-4-(1,3-thiazol-2-ylamino)butanoate.

Molecular Properties

Compound Name2-phenylethyl 4-oxo-4-(1,3-thiazol-2-ylamino)butanoate
PubChem CID3163597
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name2-phenylethyl 4-oxo-4-(1,3-thiazol-2-ylamino)butanoate
SMILESO=C(CCC(=O)OCCc1ccccc1)Nc1nccs1
InChIInChI=1S/C15H16N2O3S/c18-13(17-15-16-9-11-21-15)6-7-14(19)20-10-8-12-4-2-1-3-5-12/h1-5,9,11H,6-8,10H2,(H,16,17,18)
InChIKeyYJXWYQBZWCGDKK-UHFFFAOYSA-N
XLogP2.65
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-oxo-4-(1,3-thiazol-2-ylamino)butanoate?
The IUPAC name of 2-phenylethyl 4-oxo-4-(1,3-thiazol-2-ylamino)butanoate (CID 3163597) is 2-phenylethyl 4-oxo-4-(1,3-thiazol-2-ylamino)butanoate.
What is the SMILES notation for 2-phenylethyl 4-oxo-4-(1,3-thiazol-2-ylamino)butanoate?
The canonical SMILES for 2-phenylethyl 4-oxo-4-(1,3-thiazol-2-ylamino)butanoate is O=C(CCC(=O)OCCc1ccccc1)Nc1nccs1.
What is the InChIKey of 2-phenylethyl 4-oxo-4-(1,3-thiazol-2-ylamino)butanoate?
The InChIKey is YJXWYQBZWCGDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c18-13(17-15-16-9-11-21-15)6-7-14(19)20-10-8-12-4-2-1-3-5-12/h1-5,9,11H,6-8,10H2,(H,16,17,18).
What are the key properties of 2-phenylethyl 4-oxo-4-(1,3-thiazol-2-ylamino)butanoate?
2-phenylethyl 4-oxo-4-(1,3-thiazol-2-ylamino)butanoate has a molecular weight of 304.37 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-oxo-4-(1,3-thiazol-2-ylamino)butanoate is sourced from PubChem (CID 3163597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).