methyl 4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoate

C14H14N2O3S — CID 600610

IUPACmethyl 4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoate
SMILESCOC(=O)CCC(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C14H14N2O3S/c1-19-13(18)8-7-12(17)16-14-15-11(9-20-14)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,15,16,17)
InChIKeyMQPQAWLQTQMQLD-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.70
Rot. Bonds5

About methyl 4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoate

methyl 4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoate (PubChem CID 600610) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is methyl 4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoate
PubChem CID600610
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Namemethyl 4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoate
SMILESCOC(=O)CCC(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C14H14N2O3S/c1-19-13(18)8-7-12(17)16-14-15-11(9-20-14)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,15,16,17)
InChIKeyMQPQAWLQTQMQLD-UHFFFAOYSA-N
XLogP2.70
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoate?
The IUPAC name of methyl 4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoate (CID 600610) is methyl 4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoate.
What is the SMILES notation for methyl 4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoate?
The canonical SMILES for methyl 4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoate is COC(=O)CCC(=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of methyl 4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoate?
The InChIKey is MQPQAWLQTQMQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-19-13(18)8-7-12(17)16-14-15-11(9-20-14)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,15,16,17).
What are the key properties of methyl 4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoate?
methyl 4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoate has a molecular weight of 290.34 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoate is sourced from PubChem (CID 600610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).