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

C12H8BrClN2O3S — CID 53309837

IUPAC[2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-chlorophenyl] acetate
SMILESCC(=O)Oc1ccc(Cl)cc1C(=O)Nc1ncc(Br)s1
InChIInChI=1S/C12H8BrClN2O3S/c1-6(17)19-9-3-2-7(14)4-8(9)11(18)16-12-15-5-10(13)20-12/h2-5H,1H3,(H,15,16,18)
InChIKeyQBHFUXSHDBJRCK-UHFFFAOYSA-N
MW375.63 g/mol
LogP3.74
Rot. Bonds3

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

[2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-chlorophenyl] acetate (PubChem CID 53309837) has the molecular formula C12H8BrClN2O3S and a molecular weight of 375.63 g/mol. Its IUPAC name is [2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-chlorophenyl] acetate.

Molecular Properties

Compound Name[2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-chlorophenyl] acetate
PubChem CID53309837
Molecular FormulaC12H8BrClN2O3S
Molecular Weight375.63 g/mol
Exact Mass373.91
IUPAC Name[2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-chlorophenyl] acetate
SMILESCC(=O)Oc1ccc(Cl)cc1C(=O)Nc1ncc(Br)s1
InChIInChI=1S/C12H8BrClN2O3S/c1-6(17)19-9-3-2-7(14)4-8(9)11(18)16-12-15-5-10(13)20-12/h2-5H,1H3,(H,15,16,18)
InChIKeyQBHFUXSHDBJRCK-UHFFFAOYSA-N
XLogP3.74
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.63
LogP ≤ 53.74
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-chlorophenyl] acetate?
The IUPAC name of [2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-chlorophenyl] acetate (CID 53309837) is [2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-chlorophenyl] acetate.
What is the SMILES notation for [2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-chlorophenyl] acetate?
The canonical SMILES for [2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-chlorophenyl] acetate is CC(=O)Oc1ccc(Cl)cc1C(=O)Nc1ncc(Br)s1.
What is the InChIKey of [2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-chlorophenyl] acetate?
The InChIKey is QBHFUXSHDBJRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClN2O3S/c1-6(17)19-9-3-2-7(14)4-8(9)11(18)16-12-15-5-10(13)20-12/h2-5H,1H3,(H,15,16,18).
What are the key properties of [2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-chlorophenyl] acetate?
[2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-chlorophenyl] acetate has a molecular weight of 375.63 g/mol, XLogP of 3.74, 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-chlorophenyl] acetate is sourced from PubChem (CID 53309837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).