[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyridine-4-carboxylate

C17H12BrN3O3S — CID 23999430

IUPAC[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyridine-4-carboxylate
SMILESO=C(COC(=O)c1ccncc1)Nc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C17H12BrN3O3S/c18-13-3-1-11(2-4-13)14-10-25-17(20-14)21-15(22)9-24-16(23)12-5-7-19-8-6-12/h1-8,10H,9H2,(H,20,21,22)
InChIKeyXFVRRKOSGGETFG-UHFFFAOYSA-N
MW418.27 g/mol
LogP3.76
Rot. Bonds5

About [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyridine-4-carboxylate

[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyridine-4-carboxylate (PubChem CID 23999430) has the molecular formula C17H12BrN3O3S and a molecular weight of 418.27 g/mol. Its IUPAC name is [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyridine-4-carboxylate
PubChem CID23999430
Molecular FormulaC17H12BrN3O3S
Molecular Weight418.27 g/mol
Exact Mass416.98
IUPAC Name[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyridine-4-carboxylate
SMILESO=C(COC(=O)c1ccncc1)Nc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C17H12BrN3O3S/c18-13-3-1-11(2-4-13)14-10-25-17(20-14)21-15(22)9-24-16(23)12-5-7-19-8-6-12/h1-8,10H,9H2,(H,20,21,22)
InChIKeyXFVRRKOSGGETFG-UHFFFAOYSA-N
XLogP3.76
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.27
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyridine-4-carboxylate?
The IUPAC name of [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyridine-4-carboxylate (CID 23999430) is [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyridine-4-carboxylate.
What is the SMILES notation for [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyridine-4-carboxylate?
The canonical SMILES for [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyridine-4-carboxylate is O=C(COC(=O)c1ccncc1)Nc1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyridine-4-carboxylate?
The InChIKey is XFVRRKOSGGETFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3O3S/c18-13-3-1-11(2-4-13)14-10-25-17(20-14)21-15(22)9-24-16(23)12-5-7-19-8-6-12/h1-8,10H,9H2,(H,20,21,22).
What are the key properties of [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyridine-4-carboxylate?
[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyridine-4-carboxylate has a molecular weight of 418.27 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyridine-4-carboxylate is sourced from PubChem (CID 23999430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).