methyl 4-[3-(2-amino-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]butanoate

C14H19N3O2S — CID 8878284

IUPACmethyl 4-[3-(2-amino-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]butanoate
SMILESCOC(=O)CCCn1c(C)cc(-c2csc(N)n2)c1C
InChIInChI=1S/C14H19N3O2S/c1-9-7-11(12-8-20-14(15)16-12)10(2)17(9)6-4-5-13(18)19-3/h7-8H,4-6H2,1-3H3,(H2,15,16)
InChIKeyPXVIJLWVIVFLGK-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.76
Rot. Bonds5

About methyl 4-[3-(2-amino-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]butanoate

methyl 4-[3-(2-amino-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]butanoate (PubChem CID 8878284) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is methyl 4-[3-(2-amino-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[3-(2-amino-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]butanoate
PubChem CID8878284
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Namemethyl 4-[3-(2-amino-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]butanoate
SMILESCOC(=O)CCCn1c(C)cc(-c2csc(N)n2)c1C
InChIInChI=1S/C14H19N3O2S/c1-9-7-11(12-8-20-14(15)16-12)10(2)17(9)6-4-5-13(18)19-3/h7-8H,4-6H2,1-3H3,(H2,15,16)
InChIKeyPXVIJLWVIVFLGK-UHFFFAOYSA-N
XLogP2.76
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(2-amino-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]butanoate?
The IUPAC name of methyl 4-[3-(2-amino-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]butanoate (CID 8878284) is methyl 4-[3-(2-amino-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]butanoate.
What is the SMILES notation for methyl 4-[3-(2-amino-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]butanoate?
The canonical SMILES for methyl 4-[3-(2-amino-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]butanoate is COC(=O)CCCn1c(C)cc(-c2csc(N)n2)c1C.
What is the InChIKey of methyl 4-[3-(2-amino-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]butanoate?
The InChIKey is PXVIJLWVIVFLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-9-7-11(12-8-20-14(15)16-12)10(2)17(9)6-4-5-13(18)19-3/h7-8H,4-6H2,1-3H3,(H2,15,16).
What are the key properties of methyl 4-[3-(2-amino-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]butanoate?
methyl 4-[3-(2-amino-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]butanoate has a molecular weight of 293.39 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(2-amino-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]butanoate is sourced from PubChem (CID 8878284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).