[2-(4-bromophenyl)-2-oxoethyl] 2-(4-methoxyanilino)-1,3-thiazole-4-carboxylate

C19H15BrN2O4S — CID 3554241

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 2-(4-methoxyanilino)-1,3-thiazole-4-carboxylate
SMILESCOc1ccc(Nc2nc(C(=O)OCC(=O)c3ccc(Br)cc3)cs2)cc1
InChIInChI=1S/C19H15BrN2O4S/c1-25-15-8-6-14(7-9-15)21-19-22-16(11-27-19)18(24)26-10-17(23)12-2-4-13(20)5-3-12/h2-9,11H,10H2,1H3,(H,21,22)
InChIKeyFITPQNHCBSUASA-UHFFFAOYSA-N
MW447.31 g/mol
LogP4.70
Rot. Bonds7

About [2-(4-bromophenyl)-2-oxoethyl] 2-(4-methoxyanilino)-1,3-thiazole-4-carboxylate

[2-(4-bromophenyl)-2-oxoethyl] 2-(4-methoxyanilino)-1,3-thiazole-4-carboxylate (PubChem CID 3554241) has the molecular formula C19H15BrN2O4S and a molecular weight of 447.31 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 2-(4-methoxyanilino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 2-(4-methoxyanilino)-1,3-thiazole-4-carboxylate
PubChem CID3554241
Molecular FormulaC19H15BrN2O4S
Molecular Weight447.31 g/mol
Exact Mass445.99
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 2-(4-methoxyanilino)-1,3-thiazole-4-carboxylate
SMILESCOc1ccc(Nc2nc(C(=O)OCC(=O)c3ccc(Br)cc3)cs2)cc1
InChIInChI=1S/C19H15BrN2O4S/c1-25-15-8-6-14(7-9-15)21-19-22-16(11-27-19)18(24)26-10-17(23)12-2-4-13(20)5-3-12/h2-9,11H,10H2,1H3,(H,21,22)
InChIKeyFITPQNHCBSUASA-UHFFFAOYSA-N
XLogP4.70
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.31
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-(4-methoxyanilino)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-(4-methoxyanilino)-1,3-thiazole-4-carboxylate (CID 3554241) is [2-(4-bromophenyl)-2-oxoethyl] 2-(4-methoxyanilino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 2-(4-methoxyanilino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 2-(4-methoxyanilino)-1,3-thiazole-4-carboxylate is COc1ccc(Nc2nc(C(=O)OCC(=O)c3ccc(Br)cc3)cs2)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 2-(4-methoxyanilino)-1,3-thiazole-4-carboxylate?
The InChIKey is FITPQNHCBSUASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O4S/c1-25-15-8-6-14(7-9-15)21-19-22-16(11-27-19)18(24)26-10-17(23)12-2-4-13(20)5-3-12/h2-9,11H,10H2,1H3,(H,21,22).
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 2-(4-methoxyanilino)-1,3-thiazole-4-carboxylate?
[2-(4-bromophenyl)-2-oxoethyl] 2-(4-methoxyanilino)-1,3-thiazole-4-carboxylate has a molecular weight of 447.31 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 2-(4-methoxyanilino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 3554241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).