[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 5-bromopyridine-3-carboxylate

C20H13BrN4O2S — CID 110492765

IUPAC[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 5-bromopyridine-3-carboxylate
SMILESO=C(Oc1cccc(Nc2nc(-c3ccccn3)cs2)c1)c1cncc(Br)c1
InChIInChI=1S/C20H13BrN4O2S/c21-14-8-13(10-22-11-14)19(26)27-16-5-3-4-15(9-16)24-20-25-18(12-28-20)17-6-1-2-7-23-17/h1-12H,(H,24,25)
InChIKeyKBMJGABLBGOZDN-UHFFFAOYSA-N
MW453.32 g/mol
LogP5.33
Rot. Bonds5

About [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 5-bromopyridine-3-carboxylate

[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 5-bromopyridine-3-carboxylate (PubChem CID 110492765) has the molecular formula C20H13BrN4O2S and a molecular weight of 453.32 g/mol. Its IUPAC name is [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 5-bromopyridine-3-carboxylate
PubChem CID110492765
Molecular FormulaC20H13BrN4O2S
Molecular Weight453.32 g/mol
Exact Mass451.99
IUPAC Name[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 5-bromopyridine-3-carboxylate
SMILESO=C(Oc1cccc(Nc2nc(-c3ccccn3)cs2)c1)c1cncc(Br)c1
InChIInChI=1S/C20H13BrN4O2S/c21-14-8-13(10-22-11-14)19(26)27-16-5-3-4-15(9-16)24-20-25-18(12-28-20)17-6-1-2-7-23-17/h1-12H,(H,24,25)
InChIKeyKBMJGABLBGOZDN-UHFFFAOYSA-N
XLogP5.33
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.32
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 4-phenylmethoxybenzoate
CID 110492775
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] N-phenylcarbamate
CID 110492702
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 1,3-benzodioxole-5-carboxylate
CID 110492710
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] cyclopropanecarboxylate
CID 110492662
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 2-bromo-3,4,5-trimethoxybenzoate
CID 110492761
tert-butyl [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] carbonate
CID 110492783
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 3,3-diphenylpropanoate
CID 110492688
[3-[2-(3-bromoanilino)-1,3-thiazol-4-yl]phenyl] benzoate
CID 87950054
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 110492802
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 4-(4-methylphenyl)butanoate
CID 110492771
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] (E)-3-(3-phenylmethoxyphenyl)prop-2-enoate
CID 110492773
4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]benzoic acid
CID 704429

Frequently Asked Questions

What is the IUPAC name of [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 5-bromopyridine-3-carboxylate (CID 110492765) is [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 5-bromopyridine-3-carboxylate is O=C(Oc1cccc(Nc2nc(-c3ccccn3)cs2)c1)c1cncc(Br)c1.
What is the InChIKey of [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 5-bromopyridine-3-carboxylate?
The InChIKey is KBMJGABLBGOZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrN4O2S/c21-14-8-13(10-22-11-14)19(26)27-16-5-3-4-15(9-16)24-20-25-18(12-28-20)17-6-1-2-7-23-17/h1-12H,(H,24,25).
What are the key properties of [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 5-bromopyridine-3-carboxylate?
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 5-bromopyridine-3-carboxylate has a molecular weight of 453.32 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 110492765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).