[2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-methylphenyl] acetate

C13H11BrN2O3S — CID 11956389

IUPAC[2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-methylphenyl] acetate
SMILESCC(=O)Oc1ccc(C)cc1C(=O)Nc1ncc(Br)s1
InChIInChI=1S/C13H11BrN2O3S/c1-7-3-4-10(19-8(2)17)9(5-7)12(18)16-13-15-6-11(14)20-13/h3-6H,1-2H3,(H,15,16,18)
InChIKeyFKLVKKGRGXWWCN-UHFFFAOYSA-N
MW355.21 g/mol
LogP3.39
Rot. Bonds3

About [2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-methylphenyl] acetate

[2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-methylphenyl] acetate (PubChem CID 11956389) has the molecular formula C13H11BrN2O3S and a molecular weight of 355.21 g/mol. Its IUPAC name is [2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-methylphenyl] acetate.

Molecular Properties

Compound Name[2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-methylphenyl] acetate
PubChem CID11956389
Molecular FormulaC13H11BrN2O3S
Molecular Weight355.21 g/mol
Exact Mass353.97
IUPAC Name[2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-methylphenyl] acetate
SMILESCC(=O)Oc1ccc(C)cc1C(=O)Nc1ncc(Br)s1
InChIInChI=1S/C13H11BrN2O3S/c1-7-3-4-10(19-8(2)17)9(5-7)12(18)16-13-15-6-11(14)20-13/h3-6H,1-2H3,(H,15,16,18)
InChIKeyFKLVKKGRGXWWCN-UHFFFAOYSA-N
XLogP3.39
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-methylphenyl] acetate?
The IUPAC name of [2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-methylphenyl] acetate (CID 11956389) is [2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-methylphenyl] acetate.
What is the SMILES notation for [2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-methylphenyl] acetate?
The canonical SMILES for [2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-methylphenyl] acetate is CC(=O)Oc1ccc(C)cc1C(=O)Nc1ncc(Br)s1.
What is the InChIKey of [2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-methylphenyl] acetate?
The InChIKey is FKLVKKGRGXWWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3S/c1-7-3-4-10(19-8(2)17)9(5-7)12(18)16-13-15-6-11(14)20-13/h3-6H,1-2H3,(H,15,16,18).
What are the key properties of [2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-methylphenyl] acetate?
[2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-methylphenyl] acetate has a molecular weight of 355.21 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-methylphenyl] acetate is sourced from PubChem (CID 11956389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).