methyl 4-methyl-2-(2-phenylpropanoylamino)-1,3-thiazole-5-carboxylate

C15H16N2O3S — CID 2930734

IUPACmethyl 4-methyl-2-(2-phenylpropanoylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)C(C)c2ccccc2)nc1C
InChIInChI=1S/C15H16N2O3S/c1-9(11-7-5-4-6-8-11)13(18)17-15-16-10(2)12(21-15)14(19)20-3/h4-9H,1-3H3,(H,16,17,18)
InChIKeyWLAFSKSWGROUMR-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.98
Rot. Bonds4

About methyl 4-methyl-2-(2-phenylpropanoylamino)-1,3-thiazole-5-carboxylate

methyl 4-methyl-2-(2-phenylpropanoylamino)-1,3-thiazole-5-carboxylate (PubChem CID 2930734) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is methyl 4-methyl-2-(2-phenylpropanoylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-2-(2-phenylpropanoylamino)-1,3-thiazole-5-carboxylate
PubChem CID2930734
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Namemethyl 4-methyl-2-(2-phenylpropanoylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)C(C)c2ccccc2)nc1C
InChIInChI=1S/C15H16N2O3S/c1-9(11-7-5-4-6-8-11)13(18)17-15-16-10(2)12(21-15)14(19)20-3/h4-9H,1-3H3,(H,16,17,18)
InChIKeyWLAFSKSWGROUMR-UHFFFAOYSA-N
XLogP2.98
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-(2-phenylpropanoylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-methyl-2-(2-phenylpropanoylamino)-1,3-thiazole-5-carboxylate (CID 2930734) is methyl 4-methyl-2-(2-phenylpropanoylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-methyl-2-(2-phenylpropanoylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-methyl-2-(2-phenylpropanoylamino)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(=O)C(C)c2ccccc2)nc1C.
What is the InChIKey of methyl 4-methyl-2-(2-phenylpropanoylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is WLAFSKSWGROUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-9(11-7-5-4-6-8-11)13(18)17-15-16-10(2)12(21-15)14(19)20-3/h4-9H,1-3H3,(H,16,17,18).
What are the key properties of methyl 4-methyl-2-(2-phenylpropanoylamino)-1,3-thiazole-5-carboxylate?
methyl 4-methyl-2-(2-phenylpropanoylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 304.37 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-(2-phenylpropanoylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 2930734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).