methyl 2-methyl-5-[3-(1,3-thiazol-4-yl)propanoylamino]benzoate

C15H16N2O3S — CID 71983196

IUPACmethyl 2-methyl-5-[3-(1,3-thiazol-4-yl)propanoylamino]benzoate
SMILESCOC(=O)c1cc(NC(=O)CCc2cscn2)ccc1C
InChIInChI=1S/C15H16N2O3S/c1-10-3-4-11(7-13(10)15(19)20-2)17-14(18)6-5-12-8-21-9-16-12/h3-4,7-9H,5-6H2,1-2H3,(H,17,18)
InChIKeyAHNHKWHDKCBPRO-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.81
Rot. Bonds5

About methyl 2-methyl-5-[3-(1,3-thiazol-4-yl)propanoylamino]benzoate

methyl 2-methyl-5-[3-(1,3-thiazol-4-yl)propanoylamino]benzoate (PubChem CID 71983196) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is methyl 2-methyl-5-[3-(1,3-thiazol-4-yl)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[3-(1,3-thiazol-4-yl)propanoylamino]benzoate
PubChem CID71983196
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Namemethyl 2-methyl-5-[3-(1,3-thiazol-4-yl)propanoylamino]benzoate
SMILESCOC(=O)c1cc(NC(=O)CCc2cscn2)ccc1C
InChIInChI=1S/C15H16N2O3S/c1-10-3-4-11(7-13(10)15(19)20-2)17-14(18)6-5-12-8-21-9-16-12/h3-4,7-9H,5-6H2,1-2H3,(H,17,18)
InChIKeyAHNHKWHDKCBPRO-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 2-methyl-5-[3-(1,3-thiazol-4-yl)propanoylamino]benzoate?
The IUPAC name of methyl 2-methyl-5-[3-(1,3-thiazol-4-yl)propanoylamino]benzoate (CID 71983196) is methyl 2-methyl-5-[3-(1,3-thiazol-4-yl)propanoylamino]benzoate.
What is the SMILES notation for methyl 2-methyl-5-[3-(1,3-thiazol-4-yl)propanoylamino]benzoate?
The canonical SMILES for methyl 2-methyl-5-[3-(1,3-thiazol-4-yl)propanoylamino]benzoate is COC(=O)c1cc(NC(=O)CCc2cscn2)ccc1C.
What is the InChIKey of methyl 2-methyl-5-[3-(1,3-thiazol-4-yl)propanoylamino]benzoate?
The InChIKey is AHNHKWHDKCBPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-10-3-4-11(7-13(10)15(19)20-2)17-14(18)6-5-12-8-21-9-16-12/h3-4,7-9H,5-6H2,1-2H3,(H,17,18).
What are the key properties of methyl 2-methyl-5-[3-(1,3-thiazol-4-yl)propanoylamino]benzoate?
methyl 2-methyl-5-[3-(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 2-methyl-5-[3-(1,3-thiazol-4-yl)propanoylamino]benzoate is sourced from PubChem (CID 71983196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).