ethyl 2-[2-(6-chloro-3-pyridinyl)-5-thiophen-2-yl-1,3-oxazol-4-yl]acetate

C16H13ClN2O3S — CID 59384723

IUPACethyl 2-[2-(6-chloro-3-pyridinyl)-5-thiophen-2-yl-1,3-oxazol-4-yl]acetate
SMILESCCOC(=O)Cc1nc(-c2ccc(Cl)nc2)oc1-c1cccs1
InChIInChI=1S/C16H13ClN2O3S/c1-2-21-14(20)8-11-15(12-4-3-7-23-12)22-16(19-11)10-5-6-13(17)18-9-10/h3-7,9H,2,8H2,1H3
InChIKeyVWDSTQZQSRHZIC-UHFFFAOYSA-N
MW348.81 g/mol
LogP4.22
Rot. Bonds5

About ethyl 2-[2-(6-chloro-3-pyridinyl)-5-thiophen-2-yl-1,3-oxazol-4-yl]acetate

ethyl 2-[2-(6-chloro-3-pyridinyl)-5-thiophen-2-yl-1,3-oxazol-4-yl]acetate (PubChem CID 59384723) has the molecular formula C16H13ClN2O3S and a molecular weight of 348.81 g/mol. Its IUPAC name is ethyl 2-[2-(6-chloro-3-pyridinyl)-5-thiophen-2-yl-1,3-oxazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(6-chloro-3-pyridinyl)-5-thiophen-2-yl-1,3-oxazol-4-yl]acetate
PubChem CID59384723
Molecular FormulaC16H13ClN2O3S
Molecular Weight348.81 g/mol
Exact Mass348.03
IUPAC Nameethyl 2-[2-(6-chloro-3-pyridinyl)-5-thiophen-2-yl-1,3-oxazol-4-yl]acetate
SMILESCCOC(=O)Cc1nc(-c2ccc(Cl)nc2)oc1-c1cccs1
InChIInChI=1S/C16H13ClN2O3S/c1-2-21-14(20)8-11-15(12-4-3-7-23-12)22-16(19-11)10-5-6-13(17)18-9-10/h3-7,9H,2,8H2,1H3
InChIKeyVWDSTQZQSRHZIC-UHFFFAOYSA-N
XLogP4.22
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(6-chloro-3-pyridinyl)-5-thiophen-2-yl-1,3-oxazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-(6-chloro-3-pyridinyl)-5-thiophen-2-yl-1,3-oxazol-4-yl]acetate (CID 59384723) is ethyl 2-[2-(6-chloro-3-pyridinyl)-5-thiophen-2-yl-1,3-oxazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(6-chloro-3-pyridinyl)-5-thiophen-2-yl-1,3-oxazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-(6-chloro-3-pyridinyl)-5-thiophen-2-yl-1,3-oxazol-4-yl]acetate is CCOC(=O)Cc1nc(-c2ccc(Cl)nc2)oc1-c1cccs1.
What is the InChIKey of ethyl 2-[2-(6-chloro-3-pyridinyl)-5-thiophen-2-yl-1,3-oxazol-4-yl]acetate?
The InChIKey is VWDSTQZQSRHZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3S/c1-2-21-14(20)8-11-15(12-4-3-7-23-12)22-16(19-11)10-5-6-13(17)18-9-10/h3-7,9H,2,8H2,1H3.
What are the key properties of ethyl 2-[2-(6-chloro-3-pyridinyl)-5-thiophen-2-yl-1,3-oxazol-4-yl]acetate?
ethyl 2-[2-(6-chloro-3-pyridinyl)-5-thiophen-2-yl-1,3-oxazol-4-yl]acetate has a molecular weight of 348.81 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(6-chloro-3-pyridinyl)-5-thiophen-2-yl-1,3-oxazol-4-yl]acetate is sourced from PubChem (CID 59384723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).