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

C24H18ClFN2O4S — CID 54575705

IUPACmethyl 4-[1-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethoxy]benzoate
SMILESCOC(=O)c1ccc(OC(C)c2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cc1
InChIInChI=1S/C24H18ClFN2O4S/c1-14(31-19-10-5-16(6-11-19)23(29)30-2)21-24(33-20-12-7-17(25)13-27-20)32-22(28-21)15-3-8-18(26)9-4-15/h3-14H,1-2H3
InChIKeyWQTODMRSRAINOU-UHFFFAOYSA-N
MW484.94 g/mol
LogP6.61
Rot. Bonds7

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

methyl 4-[1-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethoxy]benzoate (PubChem CID 54575705) has the molecular formula C24H18ClFN2O4S and a molecular weight of 484.94 g/mol. Its IUPAC name is methyl 4-[1-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethoxy]benzoate
PubChem CID54575705
Molecular FormulaC24H18ClFN2O4S
Molecular Weight484.94 g/mol
Exact Mass484.07
IUPAC Namemethyl 4-[1-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethoxy]benzoate
SMILESCOC(=O)c1ccc(OC(C)c2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cc1
InChIInChI=1S/C24H18ClFN2O4S/c1-14(31-19-10-5-16(6-11-19)23(29)30-2)21-24(33-20-12-7-17(25)13-27-20)32-22(28-21)15-3-8-18(26)9-4-15/h3-14H,1-2H3
InChIKeyWQTODMRSRAINOU-UHFFFAOYSA-N
XLogP6.61
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.94
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethoxy]benzoate?
The IUPAC name of methyl 4-[1-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethoxy]benzoate (CID 54575705) is methyl 4-[1-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethoxy]benzoate.
What is the SMILES notation for methyl 4-[1-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethoxy]benzoate?
The canonical SMILES for methyl 4-[1-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethoxy]benzoate is COC(=O)c1ccc(OC(C)c2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cc1.
What is the InChIKey of methyl 4-[1-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethoxy]benzoate?
The InChIKey is WQTODMRSRAINOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN2O4S/c1-14(31-19-10-5-16(6-11-19)23(29)30-2)21-24(33-20-12-7-17(25)13-27-20)32-22(28-21)15-3-8-18(26)9-4-15/h3-14H,1-2H3.
What are the key properties of methyl 4-[1-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethoxy]benzoate?
methyl 4-[1-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethoxy]benzoate has a molecular weight of 484.94 g/mol, XLogP of 6.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethoxy]benzoate is sourced from PubChem (CID 54575705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).