(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate

C18H16FNO3S2 — CID 55504119

IUPAC(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate
SMILESCc1oc(-c2cccs2)nc1COC(=O)CCSc1ccc(F)cc1
InChIInChI=1S/C18H16FNO3S2/c1-12-15(20-18(23-12)16-3-2-9-25-16)11-22-17(21)8-10-24-14-6-4-13(19)5-7-14/h2-7,9H,8,10-11H2,1H3
InChIKeySZCXFGJCLIKNRX-UHFFFAOYSA-N
MW377.46 g/mol
LogP5.08
Rot. Bonds7

About (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate

(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate (PubChem CID 55504119) has the molecular formula C18H16FNO3S2 and a molecular weight of 377.46 g/mol. Its IUPAC name is (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate
PubChem CID55504119
Molecular FormulaC18H16FNO3S2
Molecular Weight377.46 g/mol
Exact Mass377.06
IUPAC Name(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate
SMILESCc1oc(-c2cccs2)nc1COC(=O)CCSc1ccc(F)cc1
InChIInChI=1S/C18H16FNO3S2/c1-12-15(20-18(23-12)16-3-2-9-25-16)11-22-17(21)8-10-24-14-6-4-13(19)5-7-14/h2-7,9H,8,10-11H2,1H3
InChIKeySZCXFGJCLIKNRX-UHFFFAOYSA-N
XLogP5.08
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.46
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate?
The IUPAC name of (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate (CID 55504119) is (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate.
What is the SMILES notation for (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate?
The canonical SMILES for (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate is Cc1oc(-c2cccs2)nc1COC(=O)CCSc1ccc(F)cc1.
What is the InChIKey of (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate?
The InChIKey is SZCXFGJCLIKNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO3S2/c1-12-15(20-18(23-12)16-3-2-9-25-16)11-22-17(21)8-10-24-14-6-4-13(19)5-7-14/h2-7,9H,8,10-11H2,1H3.
What are the key properties of (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate?
(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate has a molecular weight of 377.46 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 55504119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).