[4-[2-(2-propyl-4-pyridinyl)-1,3-thiazol-4-yl]phenyl] benzoate

C24H20N2O2S — CID 25012734

IUPAC[4-[2-(2-propyl-4-pyridinyl)-1,3-thiazol-4-yl]phenyl] benzoate
SMILESCCCc1cc(-c2nc(-c3ccc(OC(=O)c4ccccc4)cc3)cs2)ccn1
InChIInChI=1S/C24H20N2O2S/c1-2-6-20-15-19(13-14-25-20)23-26-22(16-29-23)17-9-11-21(12-10-17)28-24(27)18-7-4-3-5-8-18/h3-5,7-16H,2,6H2,1H3
InChIKeyUTQIDXTXWUQIBV-UHFFFAOYSA-N
MW400.50 g/mol
LogP6.04
Rot. Bonds6

About [4-[2-(2-propyl-4-pyridinyl)-1,3-thiazol-4-yl]phenyl] benzoate

[4-[2-(2-propyl-4-pyridinyl)-1,3-thiazol-4-yl]phenyl] benzoate (PubChem CID 25012734) has the molecular formula C24H20N2O2S and a molecular weight of 400.50 g/mol. Its IUPAC name is [4-[2-(2-propyl-4-pyridinyl)-1,3-thiazol-4-yl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[2-(2-propyl-4-pyridinyl)-1,3-thiazol-4-yl]phenyl] benzoate
PubChem CID25012734
Molecular FormulaC24H20N2O2S
Molecular Weight400.50 g/mol
Exact Mass400.12
IUPAC Name[4-[2-(2-propyl-4-pyridinyl)-1,3-thiazol-4-yl]phenyl] benzoate
SMILESCCCc1cc(-c2nc(-c3ccc(OC(=O)c4ccccc4)cc3)cs2)ccn1
InChIInChI=1S/C24H20N2O2S/c1-2-6-20-15-19(13-14-25-20)23-26-22(16-29-23)17-9-11-21(12-10-17)28-24(27)18-7-4-3-5-8-18/h3-5,7-16H,2,6H2,1H3
InChIKeyUTQIDXTXWUQIBV-UHFFFAOYSA-N
XLogP6.04
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-propyl-4-pyridinyl)-1,3-thiazol-4-yl]phenyl] benzoate?
The IUPAC name of [4-[2-(2-propyl-4-pyridinyl)-1,3-thiazol-4-yl]phenyl] benzoate (CID 25012734) is [4-[2-(2-propyl-4-pyridinyl)-1,3-thiazol-4-yl]phenyl] benzoate.
What is the SMILES notation for [4-[2-(2-propyl-4-pyridinyl)-1,3-thiazol-4-yl]phenyl] benzoate?
The canonical SMILES for [4-[2-(2-propyl-4-pyridinyl)-1,3-thiazol-4-yl]phenyl] benzoate is CCCc1cc(-c2nc(-c3ccc(OC(=O)c4ccccc4)cc3)cs2)ccn1.
What is the InChIKey of [4-[2-(2-propyl-4-pyridinyl)-1,3-thiazol-4-yl]phenyl] benzoate?
The InChIKey is UTQIDXTXWUQIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O2S/c1-2-6-20-15-19(13-14-25-20)23-26-22(16-29-23)17-9-11-21(12-10-17)28-24(27)18-7-4-3-5-8-18/h3-5,7-16H,2,6H2,1H3.
What are the key properties of [4-[2-(2-propyl-4-pyridinyl)-1,3-thiazol-4-yl]phenyl] benzoate?
[4-[2-(2-propyl-4-pyridinyl)-1,3-thiazol-4-yl]phenyl] benzoate has a molecular weight of 400.50 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-propyl-4-pyridinyl)-1,3-thiazol-4-yl]phenyl] benzoate is sourced from PubChem (CID 25012734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).