ethyl 2-[3-(5-formylfuran-2-yl)phenyl]-4-phenyl-1,3-thiazole-5-carboxylate

C23H17NO4S — CID 169334734

IUPACethyl 2-[3-(5-formylfuran-2-yl)phenyl]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2cccc(-c3ccc(C=O)o3)c2)nc1-c1ccccc1
InChIInChI=1S/C23H17NO4S/c1-2-27-23(26)21-20(15-7-4-3-5-8-15)24-22(29-21)17-10-6-9-16(13-17)19-12-11-18(14-25)28-19/h3-14H,2H2,1H3
InChIKeyRTEGDYXMOMTUOM-UHFFFAOYSA-N
MW403.46 g/mol
LogP5.73
Rot. Bonds6

About ethyl 2-[3-(5-formylfuran-2-yl)phenyl]-4-phenyl-1,3-thiazole-5-carboxylate

ethyl 2-[3-(5-formylfuran-2-yl)phenyl]-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 169334734) has the molecular formula C23H17NO4S and a molecular weight of 403.46 g/mol. Its IUPAC name is ethyl 2-[3-(5-formylfuran-2-yl)phenyl]-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(5-formylfuran-2-yl)phenyl]-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID169334734
Molecular FormulaC23H17NO4S
Molecular Weight403.46 g/mol
Exact Mass403.09
IUPAC Nameethyl 2-[3-(5-formylfuran-2-yl)phenyl]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2cccc(-c3ccc(C=O)o3)c2)nc1-c1ccccc1
InChIInChI=1S/C23H17NO4S/c1-2-27-23(26)21-20(15-7-4-3-5-8-15)24-22(29-21)17-10-6-9-16(13-17)19-12-11-18(14-25)28-19/h3-14H,2H2,1H3
InChIKeyRTEGDYXMOMTUOM-UHFFFAOYSA-N
XLogP5.73
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.46
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(5-formylfuran-2-yl)phenyl]-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[3-(5-formylfuran-2-yl)phenyl]-4-phenyl-1,3-thiazole-5-carboxylate (CID 169334734) is ethyl 2-[3-(5-formylfuran-2-yl)phenyl]-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[3-(5-formylfuran-2-yl)phenyl]-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[3-(5-formylfuran-2-yl)phenyl]-4-phenyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2cccc(-c3ccc(C=O)o3)c2)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-[3-(5-formylfuran-2-yl)phenyl]-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is RTEGDYXMOMTUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO4S/c1-2-27-23(26)21-20(15-7-4-3-5-8-15)24-22(29-21)17-10-6-9-16(13-17)19-12-11-18(14-25)28-19/h3-14H,2H2,1H3.
What are the key properties of ethyl 2-[3-(5-formylfuran-2-yl)phenyl]-4-phenyl-1,3-thiazole-5-carboxylate?
ethyl 2-[3-(5-formylfuran-2-yl)phenyl]-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 403.46 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(5-formylfuran-2-yl)phenyl]-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 169334734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).