[4-[[2-[(5S)-2-amino-4-oxo-1,3-thiazol-5-yl]acetyl]amino]phenyl] acetate

C13H13N3O4S — CID 1350500

IUPAC[4-[[2-[(5S)-2-amino-4-oxo-1,3-thiazol-5-yl]acetyl]amino]phenyl] acetate
SMILESCC(=O)Oc1ccc(NC(=O)C[C@@H]2SC(N)=NC2=O)cc1
InChIInChI=1S/C13H13N3O4S/c1-7(17)20-9-4-2-8(3-5-9)15-11(18)6-10-12(19)16-13(14)21-10/h2-5,10H,6H2,1H3,(H,15,18)(H2,14,16,19)/t10-/m0/s1
InChIKeyZQCFEDPYKMPDBG-JTQLQIEISA-N
MW307.33 g/mol
LogP0.90
Rot. Bonds4

About [4-[[2-[(5S)-2-amino-4-oxo-1,3-thiazol-5-yl]acetyl]amino]phenyl] acetate

[4-[[2-[(5S)-2-amino-4-oxo-1,3-thiazol-5-yl]acetyl]amino]phenyl] acetate (PubChem CID 1350500) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is [4-[[2-[(5S)-2-amino-4-oxo-1,3-thiazol-5-yl]acetyl]amino]phenyl] acetate.

Molecular Properties

Compound Name[4-[[2-[(5S)-2-amino-4-oxo-1,3-thiazol-5-yl]acetyl]amino]phenyl] acetate
PubChem CID1350500
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name[4-[[2-[(5S)-2-amino-4-oxo-1,3-thiazol-5-yl]acetyl]amino]phenyl] acetate
SMILESCC(=O)Oc1ccc(NC(=O)C[C@@H]2SC(N)=NC2=O)cc1
InChIInChI=1S/C13H13N3O4S/c1-7(17)20-9-4-2-8(3-5-9)15-11(18)6-10-12(19)16-13(14)21-10/h2-5,10H,6H2,1H3,(H,15,18)(H2,14,16,19)/t10-/m0/s1
InChIKeyZQCFEDPYKMPDBG-JTQLQIEISA-N
XLogP0.90
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-4-oxo-1,3-thiazol-5-yl)-N-[4-[[2-(2-amino-4-oxo-1,3-thiazol-5-yl)acetyl]amino]phenyl]acetamide
CID 3936820
2-[(5S)-2-amino-4-oxo-1,3-thiazol-5-yl]-N-(4-hydroxyphenyl)acetamide
CID 7164202
2-[(5R)-2-amino-4-oxo-1,3-thiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 1387313
2-[(5R)-2-amino-4-oxo-1,3-thiazol-5-yl]-N-[4-[(2S)-2-chloro-1,1,2-trifluoroethoxy]phenyl]acetamide
CID 6554686
2-(2-amino-4-oxo-1,3-thiazol-5-yl)-N-(1,3-benzodioxol-5-yl)acetamide
CID 2897686
N-(3-acetylphenyl)-2-(2-amino-4-oxo-1,3-thiazol-5-yl)acetamide
CID 11963472
2-[(5S)-2-amino-4-oxo-1,3-thiazol-5-yl]-N-(2-chlorophenyl)acetamide
CID 7158134
2-(2-amino-4-oxo-1,3-thiazol-5-yl)-N-(3-cyanophenyl)acetamide
CID 11963349
[4-[[2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]phenyl] acetate
CID 1073064
2-[(5R)-2-amino-4-oxo-1,3-thiazol-5-yl]-N-(4-ethoxy-2-nitrophenyl)acetamide
CID 7157816
2-(2-amino-4-oxo-1,3-thiazol-5-yl)-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 11963393
2-[(5S)-2-amino-4-oxo-1,3-thiazol-5-yl]-N-benzylacetamide
CID 1355205

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[(5S)-2-amino-4-oxo-1,3-thiazol-5-yl]acetyl]amino]phenyl] acetate?
The IUPAC name of [4-[[2-[(5S)-2-amino-4-oxo-1,3-thiazol-5-yl]acetyl]amino]phenyl] acetate (CID 1350500) is [4-[[2-[(5S)-2-amino-4-oxo-1,3-thiazol-5-yl]acetyl]amino]phenyl] acetate.
What is the SMILES notation for [4-[[2-[(5S)-2-amino-4-oxo-1,3-thiazol-5-yl]acetyl]amino]phenyl] acetate?
The canonical SMILES for [4-[[2-[(5S)-2-amino-4-oxo-1,3-thiazol-5-yl]acetyl]amino]phenyl] acetate is CC(=O)Oc1ccc(NC(=O)C[C@@H]2SC(N)=NC2=O)cc1.
What is the InChIKey of [4-[[2-[(5S)-2-amino-4-oxo-1,3-thiazol-5-yl]acetyl]amino]phenyl] acetate?
The InChIKey is ZQCFEDPYKMPDBG-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-7(17)20-9-4-2-8(3-5-9)15-11(18)6-10-12(19)16-13(14)21-10/h2-5,10H,6H2,1H3,(H,15,18)(H2,14,16,19)/t10-/m0/s1.
What are the key properties of [4-[[2-[(5S)-2-amino-4-oxo-1,3-thiazol-5-yl]acetyl]amino]phenyl] acetate?
[4-[[2-[(5S)-2-amino-4-oxo-1,3-thiazol-5-yl]acetyl]amino]phenyl] acetate has a molecular weight of 307.33 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[(5S)-2-amino-4-oxo-1,3-thiazol-5-yl]acetyl]amino]phenyl] acetate is sourced from PubChem (CID 1350500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).