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

C29H23N3O2S — CID 110492688

IUPAC[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 3,3-diphenylpropanoate
SMILESO=C(CC(c1ccccc1)c1ccccc1)Oc1cccc(Nc2nc(-c3ccccn3)cs2)c1
InChIInChI=1S/C29H23N3O2S/c33-28(19-25(21-10-3-1-4-11-21)22-12-5-2-6-13-22)34-24-15-9-14-23(18-24)31-29-32-27(20-35-29)26-16-7-8-17-30-26/h1-18,20,25H,19H2,(H,31,32)
InChIKeyAXYVVTZGHGWZFU-UHFFFAOYSA-N
MW477.59 g/mol
LogP7.08
Rot. Bonds8

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

[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 3,3-diphenylpropanoate (PubChem CID 110492688) has the molecular formula C29H23N3O2S and a molecular weight of 477.59 g/mol. Its IUPAC name is [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 3,3-diphenylpropanoate.

Molecular Properties

Compound Name[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 3,3-diphenylpropanoate
PubChem CID110492688
Molecular FormulaC29H23N3O2S
Molecular Weight477.59 g/mol
Exact Mass477.15
IUPAC Name[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 3,3-diphenylpropanoate
SMILESO=C(CC(c1ccccc1)c1ccccc1)Oc1cccc(Nc2nc(-c3ccccn3)cs2)c1
InChIInChI=1S/C29H23N3O2S/c33-28(19-25(21-10-3-1-4-11-21)22-12-5-2-6-13-22)34-24-15-9-14-23(18-24)31-29-32-27(20-35-29)26-16-7-8-17-30-26/h1-18,20,25H,19H2,(H,31,32)
InChIKeyAXYVVTZGHGWZFU-UHFFFAOYSA-N
XLogP7.08
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.59
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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] N-phenylcarbamate
CID 110492702
[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] 4-phenylmethoxybenzoate
CID 110492775
[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] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 110492802
[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] 1,3-benzodioxole-5-carboxylate
CID 110492710
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 2-bromo-3,4,5-trimethoxybenzoate
CID 110492761
4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]benzoic acid
CID 704429
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 3,4-dimethylbenzenesulfonate
CID 110504056

Frequently Asked Questions

What is the IUPAC name of [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 3,3-diphenylpropanoate?
The IUPAC name of [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 3,3-diphenylpropanoate (CID 110492688) is [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 3,3-diphenylpropanoate.
What is the SMILES notation for [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 3,3-diphenylpropanoate?
The canonical SMILES for [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 3,3-diphenylpropanoate is O=C(CC(c1ccccc1)c1ccccc1)Oc1cccc(Nc2nc(-c3ccccn3)cs2)c1.
What is the InChIKey of [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 3,3-diphenylpropanoate?
The InChIKey is AXYVVTZGHGWZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O2S/c33-28(19-25(21-10-3-1-4-11-21)22-12-5-2-6-13-22)34-24-15-9-14-23(18-24)31-29-32-27(20-35-29)26-16-7-8-17-30-26/h1-18,20,25H,19H2,(H,31,32).
What are the key properties of [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 3,3-diphenylpropanoate?
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 3,3-diphenylpropanoate has a molecular weight of 477.59 g/mol, XLogP of 7.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 3,3-diphenylpropanoate is sourced from PubChem (CID 110492688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).