ethyl 2-[2-(4-fluorophenyl)-5-(5-formyl-4-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetate

C19H16FNO4S — CID 59384959

IUPACethyl 2-[2-(4-fluorophenyl)-5-(5-formyl-4-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetate
SMILESCCOC(=O)Cc1nc(-c2ccc(F)cc2)oc1-c1cc(C)c(C=O)s1
InChIInChI=1S/C19H16FNO4S/c1-3-24-17(23)9-14-18(15-8-11(2)16(10-22)26-15)25-19(21-14)12-4-6-13(20)7-5-12/h4-8,10H,3,9H2,1-2H3
InChIKeyWTOOCIANKLRPIL-UHFFFAOYSA-N
MW373.41 g/mol
LogP4.44
Rot. Bonds6

About ethyl 2-[2-(4-fluorophenyl)-5-(5-formyl-4-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetate

ethyl 2-[2-(4-fluorophenyl)-5-(5-formyl-4-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetate (PubChem CID 59384959) has the molecular formula C19H16FNO4S and a molecular weight of 373.41 g/mol. Its IUPAC name is ethyl 2-[2-(4-fluorophenyl)-5-(5-formyl-4-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-fluorophenyl)-5-(5-formyl-4-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetate
PubChem CID59384959
Molecular FormulaC19H16FNO4S
Molecular Weight373.41 g/mol
Exact Mass373.08
IUPAC Nameethyl 2-[2-(4-fluorophenyl)-5-(5-formyl-4-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetate
SMILESCCOC(=O)Cc1nc(-c2ccc(F)cc2)oc1-c1cc(C)c(C=O)s1
InChIInChI=1S/C19H16FNO4S/c1-3-24-17(23)9-14-18(15-8-11(2)16(10-22)26-15)25-19(21-14)12-4-6-13(20)7-5-12/h4-8,10H,3,9H2,1-2H3
InChIKeyWTOOCIANKLRPIL-UHFFFAOYSA-N
XLogP4.44
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-fluorophenyl)-5-(5-formyl-4-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-(4-fluorophenyl)-5-(5-formyl-4-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetate (CID 59384959) is ethyl 2-[2-(4-fluorophenyl)-5-(5-formyl-4-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(4-fluorophenyl)-5-(5-formyl-4-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-(4-fluorophenyl)-5-(5-formyl-4-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetate is CCOC(=O)Cc1nc(-c2ccc(F)cc2)oc1-c1cc(C)c(C=O)s1.
What is the InChIKey of ethyl 2-[2-(4-fluorophenyl)-5-(5-formyl-4-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetate?
The InChIKey is WTOOCIANKLRPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO4S/c1-3-24-17(23)9-14-18(15-8-11(2)16(10-22)26-15)25-19(21-14)12-4-6-13(20)7-5-12/h4-8,10H,3,9H2,1-2H3.
What are the key properties of ethyl 2-[2-(4-fluorophenyl)-5-(5-formyl-4-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetate?
ethyl 2-[2-(4-fluorophenyl)-5-(5-formyl-4-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetate has a molecular weight of 373.41 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-fluorophenyl)-5-(5-formyl-4-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetate is sourced from PubChem (CID 59384959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).