1-[2-(benzylamino)-4-methyl-1,3-thiazol-5-yl]ethanone

C13H14N2OS — CID 963386

IUPAC1-[2-(benzylamino)-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(NCc2ccccc2)nc1C
InChIInChI=1S/C13H14N2OS/c1-9-12(10(2)16)17-13(15-9)14-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,14,15)
InChIKeyZJVAJRNXMMMGQK-UHFFFAOYSA-N
MW246.34 g/mol
LogP3.27
Rot. Bonds4

About 1-[2-(benzylamino)-4-methyl-1,3-thiazol-5-yl]ethanone

1-[2-(benzylamino)-4-methyl-1,3-thiazol-5-yl]ethanone (PubChem CID 963386) has the molecular formula C13H14N2OS and a molecular weight of 246.34 g/mol. Its IUPAC name is 1-[2-(benzylamino)-4-methyl-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(benzylamino)-4-methyl-1,3-thiazol-5-yl]ethanone
PubChem CID963386
Molecular FormulaC13H14N2OS
Molecular Weight246.34 g/mol
Exact Mass246.08
IUPAC Name1-[2-(benzylamino)-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(NCc2ccccc2)nc1C
InChIInChI=1S/C13H14N2OS/c1-9-12(10(2)16)17-13(15-9)14-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,14,15)
InChIKeyZJVAJRNXMMMGQK-UHFFFAOYSA-N
XLogP3.27
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzylamino)-4-methyl-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[2-(benzylamino)-4-methyl-1,3-thiazol-5-yl]ethanone (CID 963386) is 1-[2-(benzylamino)-4-methyl-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-(benzylamino)-4-methyl-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[2-(benzylamino)-4-methyl-1,3-thiazol-5-yl]ethanone is CC(=O)c1sc(NCc2ccccc2)nc1C.
What is the InChIKey of 1-[2-(benzylamino)-4-methyl-1,3-thiazol-5-yl]ethanone?
The InChIKey is ZJVAJRNXMMMGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-9-12(10(2)16)17-13(15-9)14-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,14,15).
What are the key properties of 1-[2-(benzylamino)-4-methyl-1,3-thiazol-5-yl]ethanone?
1-[2-(benzylamino)-4-methyl-1,3-thiazol-5-yl]ethanone has a molecular weight of 246.34 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzylamino)-4-methyl-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 963386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).