ethyl 4-[2-[2-(oxan-4-yl)ethynyl]-1,3-thiazol-5-yl]benzoate

C19H19NO3S — CID 168925624

IUPACethyl 4-[2-[2-(oxan-4-yl)ethynyl]-1,3-thiazol-5-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2cnc(C#CC3CCOCC3)s2)cc1
InChIInChI=1S/C19H19NO3S/c1-2-23-19(21)16-6-4-15(5-7-16)17-13-20-18(24-17)8-3-14-9-11-22-12-10-14/h4-7,13-14H,2,9-12H2,1H3
InChIKeyBFBXZEBDVDKTAR-UHFFFAOYSA-N
MW341.43 g/mol
LogP3.76
Rot. Bonds3

About ethyl 4-[2-[2-(oxan-4-yl)ethynyl]-1,3-thiazol-5-yl]benzoate

ethyl 4-[2-[2-(oxan-4-yl)ethynyl]-1,3-thiazol-5-yl]benzoate (PubChem CID 168925624) has the molecular formula C19H19NO3S and a molecular weight of 341.43 g/mol. Its IUPAC name is ethyl 4-[2-[2-(oxan-4-yl)ethynyl]-1,3-thiazol-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[2-(oxan-4-yl)ethynyl]-1,3-thiazol-5-yl]benzoate
PubChem CID168925624
Molecular FormulaC19H19NO3S
Molecular Weight341.43 g/mol
Exact Mass341.11
IUPAC Nameethyl 4-[2-[2-(oxan-4-yl)ethynyl]-1,3-thiazol-5-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2cnc(C#CC3CCOCC3)s2)cc1
InChIInChI=1S/C19H19NO3S/c1-2-23-19(21)16-6-4-15(5-7-16)17-13-20-18(24-17)8-3-14-9-11-22-12-10-14/h4-7,13-14H,2,9-12H2,1H3
InChIKeyBFBXZEBDVDKTAR-UHFFFAOYSA-N
XLogP3.76
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-(oxan-4-yl)ethynyl]-1,3-thiazol-5-yl]benzoate?
The IUPAC name of ethyl 4-[2-[2-(oxan-4-yl)ethynyl]-1,3-thiazol-5-yl]benzoate (CID 168925624) is ethyl 4-[2-[2-(oxan-4-yl)ethynyl]-1,3-thiazol-5-yl]benzoate.
What is the SMILES notation for ethyl 4-[2-[2-(oxan-4-yl)ethynyl]-1,3-thiazol-5-yl]benzoate?
The canonical SMILES for ethyl 4-[2-[2-(oxan-4-yl)ethynyl]-1,3-thiazol-5-yl]benzoate is CCOC(=O)c1ccc(-c2cnc(C#CC3CCOCC3)s2)cc1.
What is the InChIKey of ethyl 4-[2-[2-(oxan-4-yl)ethynyl]-1,3-thiazol-5-yl]benzoate?
The InChIKey is BFBXZEBDVDKTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3S/c1-2-23-19(21)16-6-4-15(5-7-16)17-13-20-18(24-17)8-3-14-9-11-22-12-10-14/h4-7,13-14H,2,9-12H2,1H3.
What are the key properties of ethyl 4-[2-[2-(oxan-4-yl)ethynyl]-1,3-thiazol-5-yl]benzoate?
ethyl 4-[2-[2-(oxan-4-yl)ethynyl]-1,3-thiazol-5-yl]benzoate has a molecular weight of 341.43 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-(oxan-4-yl)ethynyl]-1,3-thiazol-5-yl]benzoate is sourced from PubChem (CID 168925624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).