ethyl 5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-oxazole-3-carboxylate

C20H13ClFN3O4S — CID 44816180

IUPACethyl 5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)on1
InChIInChI=1S/C20H13ClFN3O4S/c1-2-27-19(26)14-9-15(29-25-14)17-20(30-16-8-5-12(21)10-23-16)28-18(24-17)11-3-6-13(22)7-4-11/h3-10H,2H2,1H3
InChIKeyXDNXLEIHJQCYIY-UHFFFAOYSA-N
MW445.86 g/mol
LogP5.51
Rot. Bonds6

About ethyl 5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-oxazole-3-carboxylate

ethyl 5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-oxazole-3-carboxylate (PubChem CID 44816180) has the molecular formula C20H13ClFN3O4S and a molecular weight of 445.86 g/mol. Its IUPAC name is ethyl 5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-oxazole-3-carboxylate
PubChem CID44816180
Molecular FormulaC20H13ClFN3O4S
Molecular Weight445.86 g/mol
Exact Mass445.03
IUPAC Nameethyl 5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)on1
InChIInChI=1S/C20H13ClFN3O4S/c1-2-27-19(26)14-9-15(29-25-14)17-20(30-16-8-5-12(21)10-23-16)28-18(24-17)11-3-6-13(22)7-4-11/h3-10H,2H2,1H3
InChIKeyXDNXLEIHJQCYIY-UHFFFAOYSA-N
XLogP5.51
TPSA91.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.86
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-oxazole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-oxazole-3-carboxylate (CID 44816180) is ethyl 5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(-c2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)on1.
What is the InChIKey of ethyl 5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-oxazole-3-carboxylate?
The InChIKey is XDNXLEIHJQCYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFN3O4S/c1-2-27-19(26)14-9-15(29-25-14)17-20(30-16-8-5-12(21)10-23-16)28-18(24-17)11-3-6-13(22)7-4-11/h3-10H,2H2,1H3.
What are the key properties of ethyl 5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-oxazole-3-carboxylate?
ethyl 5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-oxazole-3-carboxylate has a molecular weight of 445.86 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 44816180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).