1-[5-(2-amino-1,3-thiazol-4-yl)-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone

C12H15N3OS — CID 47411206

IUPAC1-[5-(2-amino-1,3-thiazol-4-yl)-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone
SMILESCCc1c(-c2csc(N)n2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C12H15N3OS/c1-4-8-10(7(3)16)6(2)14-11(8)9-5-17-12(13)15-9/h5,14H,4H2,1-3H3,(H2,13,15)
InChIKeyPJRXINWLOORFIP-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.79
Rot. Bonds3

About 1-[5-(2-amino-1,3-thiazol-4-yl)-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone

1-[5-(2-amino-1,3-thiazol-4-yl)-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone (PubChem CID 47411206) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 1-[5-(2-amino-1,3-thiazol-4-yl)-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(2-amino-1,3-thiazol-4-yl)-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone
PubChem CID47411206
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name1-[5-(2-amino-1,3-thiazol-4-yl)-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone
SMILESCCc1c(-c2csc(N)n2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C12H15N3OS/c1-4-8-10(7(3)16)6(2)14-11(8)9-5-17-12(13)15-9/h5,14H,4H2,1-3H3,(H2,13,15)
InChIKeyPJRXINWLOORFIP-UHFFFAOYSA-N
XLogP2.79
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[5-(2-amino-1,3-thiazol-4-yl)-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-amino-1,3-thiazol-4-yl)-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-(2-amino-1,3-thiazol-4-yl)-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone (CID 47411206) is 1-[5-(2-amino-1,3-thiazol-4-yl)-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-(2-amino-1,3-thiazol-4-yl)-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-(2-amino-1,3-thiazol-4-yl)-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone is CCc1c(-c2csc(N)n2)[nH]c(C)c1C(C)=O.
What is the InChIKey of 1-[5-(2-amino-1,3-thiazol-4-yl)-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone?
The InChIKey is PJRXINWLOORFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-4-8-10(7(3)16)6(2)14-11(8)9-5-17-12(13)15-9/h5,14H,4H2,1-3H3,(H2,13,15).
What are the key properties of 1-[5-(2-amino-1,3-thiazol-4-yl)-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone?
1-[5-(2-amino-1,3-thiazol-4-yl)-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone has a molecular weight of 249.34 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-amino-1,3-thiazol-4-yl)-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 47411206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).