2-[5-[5-(4-chlorophenyl)sulfanyl-2-pyridin-2-yl-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol

C22H18ClN3O2S — CID 50914131

IUPAC2-[5-[5-(4-chlorophenyl)sulfanyl-2-pyridin-2-yl-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1ccc(-c2nc(-c3ccccn3)oc2Sc2ccc(Cl)cc2)cn1
InChIInChI=1S/C22H18ClN3O2S/c1-22(2,27)18-11-6-14(13-25-18)19-21(29-16-9-7-15(23)8-10-16)28-20(26-19)17-5-3-4-12-24-17/h3-13,27H,1-2H3
InChIKeyHONLBYWFPURWOH-UHFFFAOYSA-N
MW423.93 g/mol
LogP5.83
Rot. Bonds5

About 2-[5-[5-(4-chlorophenyl)sulfanyl-2-pyridin-2-yl-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol

2-[5-[5-(4-chlorophenyl)sulfanyl-2-pyridin-2-yl-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol (PubChem CID 50914131) has the molecular formula C22H18ClN3O2S and a molecular weight of 423.93 g/mol. Its IUPAC name is 2-[5-[5-(4-chlorophenyl)sulfanyl-2-pyridin-2-yl-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[5-(4-chlorophenyl)sulfanyl-2-pyridin-2-yl-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol
PubChem CID50914131
Molecular FormulaC22H18ClN3O2S
Molecular Weight423.93 g/mol
Exact Mass423.08
IUPAC Name2-[5-[5-(4-chlorophenyl)sulfanyl-2-pyridin-2-yl-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1ccc(-c2nc(-c3ccccn3)oc2Sc2ccc(Cl)cc2)cn1
InChIInChI=1S/C22H18ClN3O2S/c1-22(2,27)18-11-6-14(13-25-18)19-21(29-16-9-7-15(23)8-10-16)28-20(26-19)17-5-3-4-12-24-17/h3-13,27H,1-2H3
InChIKeyHONLBYWFPURWOH-UHFFFAOYSA-N
XLogP5.83
TPSA72.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.93
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-(4-chlorophenyl)sulfanyl-2-pyridin-2-yl-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol?
The IUPAC name of 2-[5-[5-(4-chlorophenyl)sulfanyl-2-pyridin-2-yl-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol (CID 50914131) is 2-[5-[5-(4-chlorophenyl)sulfanyl-2-pyridin-2-yl-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[5-[5-(4-chlorophenyl)sulfanyl-2-pyridin-2-yl-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[5-[5-(4-chlorophenyl)sulfanyl-2-pyridin-2-yl-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol is CC(C)(O)c1ccc(-c2nc(-c3ccccn3)oc2Sc2ccc(Cl)cc2)cn1.
What is the InChIKey of 2-[5-[5-(4-chlorophenyl)sulfanyl-2-pyridin-2-yl-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol?
The InChIKey is HONLBYWFPURWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O2S/c1-22(2,27)18-11-6-14(13-25-18)19-21(29-16-9-7-15(23)8-10-16)28-20(26-19)17-5-3-4-12-24-17/h3-13,27H,1-2H3.
What are the key properties of 2-[5-[5-(4-chlorophenyl)sulfanyl-2-pyridin-2-yl-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol?
2-[5-[5-(4-chlorophenyl)sulfanyl-2-pyridin-2-yl-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol has a molecular weight of 423.93 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-(4-chlorophenyl)sulfanyl-2-pyridin-2-yl-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 50914131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).