[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 4-phenylmethoxybenzoate

C28H21N3O3S — CID 110492775

IUPAC[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 4-phenylmethoxybenzoate
SMILESO=C(Oc1cccc(Nc2nc(-c3ccccn3)cs2)c1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C28H21N3O3S/c32-27(21-12-14-23(15-13-21)33-18-20-7-2-1-3-8-20)34-24-10-6-9-22(17-24)30-28-31-26(19-35-28)25-11-4-5-16-29-25/h1-17,19H,18H2,(H,30,31)
InChIKeyPTGSWQMOEWSNIV-UHFFFAOYSA-N
MW479.56 g/mol
LogP6.75
Rot. Bonds8

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

[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 4-phenylmethoxybenzoate (PubChem CID 110492775) has the molecular formula C28H21N3O3S and a molecular weight of 479.56 g/mol. Its IUPAC name is [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 4-phenylmethoxybenzoate.

Molecular Properties

Compound Name[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 4-phenylmethoxybenzoate
PubChem CID110492775
Molecular FormulaC28H21N3O3S
Molecular Weight479.56 g/mol
Exact Mass479.13
IUPAC Name[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 4-phenylmethoxybenzoate
SMILESO=C(Oc1cccc(Nc2nc(-c3ccccn3)cs2)c1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C28H21N3O3S/c32-27(21-12-14-23(15-13-21)33-18-20-7-2-1-3-8-20)34-24-10-6-9-22(17-24)30-28-31-26(19-35-28)25-11-4-5-16-29-25/h1-17,19H,18H2,(H,30,31)
InChIKeyPTGSWQMOEWSNIV-UHFFFAOYSA-N
XLogP6.75
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.56
LogP ≤ 56.75
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] (E)-3-(3-phenylmethoxyphenyl)prop-2-enoate
CID 110492773
[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] 5-bromopyridine-3-carboxylate
CID 110492765
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 3,3-diphenylpropanoate
CID 110492688
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] cyclopropanecarboxylate
CID 110492662
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] 4-(4-methylphenyl)butanoate
CID 110492771
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 110492802
[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] 2-bromo-3,4,5-trimethoxybenzoate
CID 110492761
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-phenylmethoxybenzoate
CID 110494815

Frequently Asked Questions

What is the IUPAC name of [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 4-phenylmethoxybenzoate?
The IUPAC name of [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 4-phenylmethoxybenzoate (CID 110492775) is [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 4-phenylmethoxybenzoate.
What is the SMILES notation for [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 4-phenylmethoxybenzoate?
The canonical SMILES for [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 4-phenylmethoxybenzoate is O=C(Oc1cccc(Nc2nc(-c3ccccn3)cs2)c1)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 4-phenylmethoxybenzoate?
The InChIKey is PTGSWQMOEWSNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O3S/c32-27(21-12-14-23(15-13-21)33-18-20-7-2-1-3-8-20)34-24-10-6-9-22(17-24)30-28-31-26(19-35-28)25-11-4-5-16-29-25/h1-17,19H,18H2,(H,30,31).
What are the key properties of [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 4-phenylmethoxybenzoate?
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 4-phenylmethoxybenzoate has a molecular weight of 479.56 g/mol, XLogP of 6.75, 8 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] 4-phenylmethoxybenzoate is sourced from PubChem (CID 110492775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).