(2-carbamoylphenyl) 2-(4-bromophenyl)-1,3-thiazole-5-sulfonate

C16H11BrN2O4S2 — CID 166380150

IUPAC(2-carbamoylphenyl) 2-(4-bromophenyl)-1,3-thiazole-5-sulfonate
SMILESNC(=O)c1ccccc1OS(=O)(=O)c1cnc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C16H11BrN2O4S2/c17-11-7-5-10(6-8-11)16-19-9-14(24-16)25(21,22)23-13-4-2-1-3-12(13)15(18)20/h1-9H,(H2,18,20)
InChIKeyRYZVKDLDMBIZOF-UHFFFAOYSA-N
MW439.31 g/mol
LogP3.44
Rot. Bonds5

About (2-carbamoylphenyl) 2-(4-bromophenyl)-1,3-thiazole-5-sulfonate

(2-carbamoylphenyl) 2-(4-bromophenyl)-1,3-thiazole-5-sulfonate (PubChem CID 166380150) has the molecular formula C16H11BrN2O4S2 and a molecular weight of 439.31 g/mol. Its IUPAC name is (2-carbamoylphenyl) 2-(4-bromophenyl)-1,3-thiazole-5-sulfonate.

Molecular Properties

Compound Name(2-carbamoylphenyl) 2-(4-bromophenyl)-1,3-thiazole-5-sulfonate
PubChem CID166380150
Molecular FormulaC16H11BrN2O4S2
Molecular Weight439.31 g/mol
Exact Mass437.93
IUPAC Name(2-carbamoylphenyl) 2-(4-bromophenyl)-1,3-thiazole-5-sulfonate
SMILESNC(=O)c1ccccc1OS(=O)(=O)c1cnc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C16H11BrN2O4S2/c17-11-7-5-10(6-8-11)16-19-9-14(24-16)25(21,22)23-13-4-2-1-3-12(13)15(18)20/h1-9H,(H2,18,20)
InChIKeyRYZVKDLDMBIZOF-UHFFFAOYSA-N
XLogP3.44
TPSA99.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-carbamoylphenyl) 2-(4-bromophenyl)-1,3-thiazole-5-sulfonate?
The IUPAC name of (2-carbamoylphenyl) 2-(4-bromophenyl)-1,3-thiazole-5-sulfonate (CID 166380150) is (2-carbamoylphenyl) 2-(4-bromophenyl)-1,3-thiazole-5-sulfonate.
What is the SMILES notation for (2-carbamoylphenyl) 2-(4-bromophenyl)-1,3-thiazole-5-sulfonate?
The canonical SMILES for (2-carbamoylphenyl) 2-(4-bromophenyl)-1,3-thiazole-5-sulfonate is NC(=O)c1ccccc1OS(=O)(=O)c1cnc(-c2ccc(Br)cc2)s1.
What is the InChIKey of (2-carbamoylphenyl) 2-(4-bromophenyl)-1,3-thiazole-5-sulfonate?
The InChIKey is RYZVKDLDMBIZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O4S2/c17-11-7-5-10(6-8-11)16-19-9-14(24-16)25(21,22)23-13-4-2-1-3-12(13)15(18)20/h1-9H,(H2,18,20).
What are the key properties of (2-carbamoylphenyl) 2-(4-bromophenyl)-1,3-thiazole-5-sulfonate?
(2-carbamoylphenyl) 2-(4-bromophenyl)-1,3-thiazole-5-sulfonate has a molecular weight of 439.31 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carbamoylphenyl) 2-(4-bromophenyl)-1,3-thiazole-5-sulfonate is sourced from PubChem (CID 166380150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).