2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluoro-2-methylphenyl)-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol

C23H19ClFN3O2S — CID 44815319

IUPAC2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluoro-2-methylphenyl)-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol
SMILESCc1cc(F)ccc1-c1nc(-c2ccc(C(C)(C)O)nc2)c(Sc2ccc(Cl)cn2)o1
InChIInChI=1S/C23H19ClFN3O2S/c1-13-10-16(25)6-7-17(13)21-28-20(14-4-8-18(26-11-14)23(2,3)29)22(30-21)31-19-9-5-15(24)12-27-19/h4-12,29H,1-3H3
InChIKeyMVIMDOWWAZCEMY-UHFFFAOYSA-N
MW455.94 g/mol
LogP6.28
Rot. Bonds5

About 2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluoro-2-methylphenyl)-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol

2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluoro-2-methylphenyl)-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol (PubChem CID 44815319) has the molecular formula C23H19ClFN3O2S and a molecular weight of 455.94 g/mol. Its IUPAC name is 2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluoro-2-methylphenyl)-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluoro-2-methylphenyl)-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol
PubChem CID44815319
Molecular FormulaC23H19ClFN3O2S
Molecular Weight455.94 g/mol
Exact Mass455.09
IUPAC Name2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluoro-2-methylphenyl)-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol
SMILESCc1cc(F)ccc1-c1nc(-c2ccc(C(C)(C)O)nc2)c(Sc2ccc(Cl)cn2)o1
InChIInChI=1S/C23H19ClFN3O2S/c1-13-10-16(25)6-7-17(13)21-28-20(14-4-8-18(26-11-14)23(2,3)29)22(30-21)31-19-9-5-15(24)12-27-19/h4-12,29H,1-3H3
InChIKeyMVIMDOWWAZCEMY-UHFFFAOYSA-N
XLogP6.28
TPSA72.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.94
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluoro-2-methylphenyl)-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol?
The IUPAC name of 2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluoro-2-methylphenyl)-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol (CID 44815319) is 2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluoro-2-methylphenyl)-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluoro-2-methylphenyl)-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluoro-2-methylphenyl)-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol is Cc1cc(F)ccc1-c1nc(-c2ccc(C(C)(C)O)nc2)c(Sc2ccc(Cl)cn2)o1.
What is the InChIKey of 2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluoro-2-methylphenyl)-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol?
The InChIKey is MVIMDOWWAZCEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN3O2S/c1-13-10-16(25)6-7-17(13)21-28-20(14-4-8-18(26-11-14)23(2,3)29)22(30-21)31-19-9-5-15(24)12-27-19/h4-12,29H,1-3H3.
What are the key properties of 2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluoro-2-methylphenyl)-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol?
2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluoro-2-methylphenyl)-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol has a molecular weight of 455.94 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluoro-2-methylphenyl)-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 44815319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).