methyl 4-[3-(2-methyl-1,3-thiazol-4-yl)propanoylamino]benzoate

C15H16N2O3S — CID 71684067

IUPACmethyl 4-[3-(2-methyl-1,3-thiazol-4-yl)propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCc2csc(C)n2)cc1
InChIInChI=1S/C15H16N2O3S/c1-10-16-13(9-21-10)7-8-14(18)17-12-5-3-11(4-6-12)15(19)20-2/h3-6,9H,7-8H2,1-2H3,(H,17,18)
InChIKeyXNQDRDXJWDUUSA-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.81
Rot. Bonds5

About methyl 4-[3-(2-methyl-1,3-thiazol-4-yl)propanoylamino]benzoate

methyl 4-[3-(2-methyl-1,3-thiazol-4-yl)propanoylamino]benzoate (PubChem CID 71684067) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is methyl 4-[3-(2-methyl-1,3-thiazol-4-yl)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(2-methyl-1,3-thiazol-4-yl)propanoylamino]benzoate
PubChem CID71684067
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Namemethyl 4-[3-(2-methyl-1,3-thiazol-4-yl)propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCc2csc(C)n2)cc1
InChIInChI=1S/C15H16N2O3S/c1-10-16-13(9-21-10)7-8-14(18)17-12-5-3-11(4-6-12)15(19)20-2/h3-6,9H,7-8H2,1-2H3,(H,17,18)
InChIKeyXNQDRDXJWDUUSA-UHFFFAOYSA-N
XLogP2.81
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(2-methyl-1,3-thiazol-4-yl)propanoylamino]benzoate?
The IUPAC name of methyl 4-[3-(2-methyl-1,3-thiazol-4-yl)propanoylamino]benzoate (CID 71684067) is methyl 4-[3-(2-methyl-1,3-thiazol-4-yl)propanoylamino]benzoate.
What is the SMILES notation for methyl 4-[3-(2-methyl-1,3-thiazol-4-yl)propanoylamino]benzoate?
The canonical SMILES for methyl 4-[3-(2-methyl-1,3-thiazol-4-yl)propanoylamino]benzoate is COC(=O)c1ccc(NC(=O)CCc2csc(C)n2)cc1.
What is the InChIKey of methyl 4-[3-(2-methyl-1,3-thiazol-4-yl)propanoylamino]benzoate?
The InChIKey is XNQDRDXJWDUUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-10-16-13(9-21-10)7-8-14(18)17-12-5-3-11(4-6-12)15(19)20-2/h3-6,9H,7-8H2,1-2H3,(H,17,18).
What are the key properties of methyl 4-[3-(2-methyl-1,3-thiazol-4-yl)propanoylamino]benzoate?
methyl 4-[3-(2-methyl-1,3-thiazol-4-yl)propanoylamino]benzoate has a molecular weight of 304.37 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(2-methyl-1,3-thiazol-4-yl)propanoylamino]benzoate is sourced from PubChem (CID 71684067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).