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

C20H20ClNO3S — CID 13105443

IUPACpentyl 2-[2-(4-chlorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetate
SMILESCCCCCOC(=O)Cc1nc(-c2ccc(Cl)cc2)oc1-c1ccsc1
InChIInChI=1S/C20H20ClNO3S/c1-2-3-4-10-24-18(23)12-17-19(15-9-11-26-13-15)25-20(22-17)14-5-7-16(21)8-6-14/h5-9,11,13H,2-4,10,12H2,1H3
InChIKeyQFKDLTWKLPLLDE-UHFFFAOYSA-N
MW389.90 g/mol
LogP6.00
Rot. Bonds8

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

pentyl 2-[2-(4-chlorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetate (PubChem CID 13105443) has the molecular formula C20H20ClNO3S and a molecular weight of 389.90 g/mol. Its IUPAC name is pentyl 2-[2-(4-chlorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetate.

Molecular Properties

Compound Namepentyl 2-[2-(4-chlorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetate
PubChem CID13105443
Molecular FormulaC20H20ClNO3S
Molecular Weight389.90 g/mol
Exact Mass389.09
IUPAC Namepentyl 2-[2-(4-chlorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetate
SMILESCCCCCOC(=O)Cc1nc(-c2ccc(Cl)cc2)oc1-c1ccsc1
InChIInChI=1S/C20H20ClNO3S/c1-2-3-4-10-24-18(23)12-17-19(15-9-11-26-13-15)25-20(22-17)14-5-7-16(21)8-6-14/h5-9,11,13H,2-4,10,12H2,1H3
InChIKeyQFKDLTWKLPLLDE-UHFFFAOYSA-N
XLogP6.00
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.90
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze pentyl 2-[2-(4-chlorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of pentyl 2-[2-(4-chlorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetate?
The IUPAC name of pentyl 2-[2-(4-chlorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetate (CID 13105443) is pentyl 2-[2-(4-chlorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetate.
What is the SMILES notation for pentyl 2-[2-(4-chlorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetate?
The canonical SMILES for pentyl 2-[2-(4-chlorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetate is CCCCCOC(=O)Cc1nc(-c2ccc(Cl)cc2)oc1-c1ccsc1.
What is the InChIKey of pentyl 2-[2-(4-chlorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetate?
The InChIKey is QFKDLTWKLPLLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO3S/c1-2-3-4-10-24-18(23)12-17-19(15-9-11-26-13-15)25-20(22-17)14-5-7-16(21)8-6-14/h5-9,11,13H,2-4,10,12H2,1H3.
What are the key properties of pentyl 2-[2-(4-chlorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetate?
pentyl 2-[2-(4-chlorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetate has a molecular weight of 389.90 g/mol, XLogP of 6.00, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[2-(4-chlorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetate is sourced from PubChem (CID 13105443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).