methyl 2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-pyridinyl]-2-methylpropanoate

C24H19ClFN3O3S — CID 44815981

IUPACmethyl 2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-pyridinyl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1ccc(-c2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cn1
InChIInChI=1S/C24H19ClFN3O3S/c1-24(2,23(30)31-3)18-10-6-15(12-27-18)20-22(33-19-11-7-16(25)13-28-19)32-21(29-20)14-4-8-17(26)9-5-14/h4-13H,1-3H3
InChIKeyMHGSCRNRSHQOHX-UHFFFAOYSA-N
MW483.95 g/mol
LogP6.19
Rot. Bonds6

About methyl 2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-pyridinyl]-2-methylpropanoate

methyl 2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-pyridinyl]-2-methylpropanoate (PubChem CID 44815981) has the molecular formula C24H19ClFN3O3S and a molecular weight of 483.95 g/mol. Its IUPAC name is methyl 2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-pyridinyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-pyridinyl]-2-methylpropanoate
PubChem CID44815981
Molecular FormulaC24H19ClFN3O3S
Molecular Weight483.95 g/mol
Exact Mass483.08
IUPAC Namemethyl 2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-pyridinyl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1ccc(-c2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cn1
InChIInChI=1S/C24H19ClFN3O3S/c1-24(2,23(30)31-3)18-10-6-15(12-27-18)20-22(33-19-11-7-16(25)13-28-19)32-21(29-20)14-4-8-17(26)9-5-14/h4-13H,1-3H3
InChIKeyMHGSCRNRSHQOHX-UHFFFAOYSA-N
XLogP6.19
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.95
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-pyridinyl]-2-methylpropanoate?
The IUPAC name of methyl 2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-pyridinyl]-2-methylpropanoate (CID 44815981) is methyl 2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-pyridinyl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-pyridinyl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-pyridinyl]-2-methylpropanoate is COC(=O)C(C)(C)c1ccc(-c2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cn1.
What is the InChIKey of methyl 2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-pyridinyl]-2-methylpropanoate?
The InChIKey is MHGSCRNRSHQOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN3O3S/c1-24(2,23(30)31-3)18-10-6-15(12-27-18)20-22(33-19-11-7-16(25)13-28-19)32-21(29-20)14-4-8-17(26)9-5-14/h4-13H,1-3H3.
What are the key properties of methyl 2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-pyridinyl]-2-methylpropanoate?
methyl 2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-pyridinyl]-2-methylpropanoate has a molecular weight of 483.95 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-pyridinyl]-2-methylpropanoate is sourced from PubChem (CID 44815981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).