1-[2-amino-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone

C12H12N2O2S — CID 106921477

IUPAC1-[2-amino-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone
SMILESCC(=O)c1cc(Sc2nc(C)co2)ccc1N
InChIInChI=1S/C12H12N2O2S/c1-7-6-16-12(14-7)17-9-3-4-11(13)10(5-9)8(2)15/h3-6H,13H2,1-2H3
InChIKeySKLDZHGVEGDZQE-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.92
Rot. Bonds3

About 1-[2-amino-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone

1-[2-amino-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone (PubChem CID 106921477) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 1-[2-amino-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone
PubChem CID106921477
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name1-[2-amino-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone
SMILESCC(=O)c1cc(Sc2nc(C)co2)ccc1N
InChIInChI=1S/C12H12N2O2S/c1-7-6-16-12(14-7)17-9-3-4-11(13)10(5-9)8(2)15/h3-6H,13H2,1-2H3
InChIKeySKLDZHGVEGDZQE-UHFFFAOYSA-N
XLogP2.92
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)aniline
CID 106921526
Methyl 2-amino-4-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoate
CID 106924132
Ethyl 2-amino-4-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoate
CID 106924142
2-Amino-4-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzamide
CID 106924148
2-Amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluorobenzamide
CID 106924176
2-Amino-4-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid
CID 113893726
2-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]benzamide
CID 140431135
1-[2-Amino-5-(1,3-oxazol-2-ylsulfanyl)phenyl]ethanone
CID 106921317
1-[2-Amino-4-(1,3-oxazol-2-ylsulfanyl)phenyl]ethanone
CID 106921362
3-Methyl-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921455
4-amino-N-methyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzamide
CID 106921469
Methyl 2-amino-3-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoate
CID 106921495

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone?
The IUPAC name of 1-[2-amino-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone (CID 106921477) is 1-[2-amino-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone?
The canonical SMILES for 1-[2-amino-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone is CC(=O)c1cc(Sc2nc(C)co2)ccc1N.
What is the InChIKey of 1-[2-amino-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone?
The InChIKey is SKLDZHGVEGDZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-7-6-16-12(14-7)17-9-3-4-11(13)10(5-9)8(2)15/h3-6H,13H2,1-2H3.
What are the key properties of 1-[2-amino-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone?
1-[2-amino-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone has a molecular weight of 248.31 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone is sourced from PubChem (CID 106921477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).