propan-2-yl 2-[2-(4-chlorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetate

C18H16ClNO3S — CID 13105447

IUPACpropan-2-yl 2-[2-(4-chlorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetate
SMILESCC(C)OC(=O)Cc1nc(-c2ccc(Cl)cc2)oc1-c1ccsc1
InChIInChI=1S/C18H16ClNO3S/c1-11(2)22-16(21)9-15-17(13-7-8-24-10-13)23-18(20-15)12-3-5-14(19)6-4-12/h3-8,10-11H,9H2,1-2H3
InChIKeyCSULFOJVPNYNPK-UHFFFAOYSA-N
MW361.85 g/mol
LogP5.22
Rot. Bonds5

About propan-2-yl 2-[2-(4-chlorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetate

propan-2-yl 2-[2-(4-chlorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetate (PubChem CID 13105447) has the molecular formula C18H16ClNO3S and a molecular weight of 361.85 g/mol. Its IUPAC name is propan-2-yl 2-[2-(4-chlorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-(4-chlorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetate
PubChem CID13105447
Molecular FormulaC18H16ClNO3S
Molecular Weight361.85 g/mol
Exact Mass361.05
IUPAC Namepropan-2-yl 2-[2-(4-chlorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetate
SMILESCC(C)OC(=O)Cc1nc(-c2ccc(Cl)cc2)oc1-c1ccsc1
InChIInChI=1S/C18H16ClNO3S/c1-11(2)22-16(21)9-15-17(13-7-8-24-10-13)23-18(20-15)12-3-5-14(19)6-4-12/h3-8,10-11H,9H2,1-2H3
InChIKeyCSULFOJVPNYNPK-UHFFFAOYSA-N
XLogP5.22
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.85
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-(4-chlorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetate?
The IUPAC name of propan-2-yl 2-[2-(4-chlorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetate (CID 13105447) is propan-2-yl 2-[2-(4-chlorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[2-(4-chlorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetate?
The canonical SMILES for propan-2-yl 2-[2-(4-chlorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetate is CC(C)OC(=O)Cc1nc(-c2ccc(Cl)cc2)oc1-c1ccsc1.
What is the InChIKey of propan-2-yl 2-[2-(4-chlorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetate?
The InChIKey is CSULFOJVPNYNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3S/c1-11(2)22-16(21)9-15-17(13-7-8-24-10-13)23-18(20-15)12-3-5-14(19)6-4-12/h3-8,10-11H,9H2,1-2H3.
What are the key properties of propan-2-yl 2-[2-(4-chlorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetate?
propan-2-yl 2-[2-(4-chlorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetate has a molecular weight of 361.85 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-(4-chlorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetate is sourced from PubChem (CID 13105447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).