5-[(E)-3-azidobut-1-enyl]-2-(4-propan-2-yloxyphenoxy)-1,3-thiazole

C16H18N4O2S — CID 86621208

IUPAC5-[(E)-3-azidobut-1-enyl]-2-(4-propan-2-yloxyphenoxy)-1,3-thiazole
SMILESCC(/C=C/c1cnc(Oc2ccc(OC(C)C)cc2)s1)N=[N+]=[N-]
InChIInChI=1S/C16H18N4O2S/c1-11(2)21-13-5-7-14(8-6-13)22-16-18-10-15(23-16)9-4-12(3)19-20-17/h4-12H,1-3H3/b9-4+
InChIKeyBXLCKGRNKKADFV-RUDMXATFSA-N
MW330.41 g/mol
LogP5.43
Rot. Bonds7

About 5-[(E)-3-azidobut-1-enyl]-2-(4-propan-2-yloxyphenoxy)-1,3-thiazole

5-[(E)-3-azidobut-1-enyl]-2-(4-propan-2-yloxyphenoxy)-1,3-thiazole (PubChem CID 86621208) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is 5-[(E)-3-azidobut-1-enyl]-2-(4-propan-2-yloxyphenoxy)-1,3-thiazole.

Molecular Properties

Compound Name5-[(E)-3-azidobut-1-enyl]-2-(4-propan-2-yloxyphenoxy)-1,3-thiazole
PubChem CID86621208
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name5-[(E)-3-azidobut-1-enyl]-2-(4-propan-2-yloxyphenoxy)-1,3-thiazole
SMILESCC(/C=C/c1cnc(Oc2ccc(OC(C)C)cc2)s1)N=[N+]=[N-]
InChIInChI=1S/C16H18N4O2S/c1-11(2)21-13-5-7-14(8-6-13)22-16-18-10-15(23-16)9-4-12(3)19-20-17/h4-12H,1-3H3/b9-4+
InChIKeyBXLCKGRNKKADFV-RUDMXATFSA-N
XLogP5.43
TPSA80.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.41
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-azidobut-1-enyl]-2-(4-propan-2-yloxyphenoxy)-1,3-thiazole?
The IUPAC name of 5-[(E)-3-azidobut-1-enyl]-2-(4-propan-2-yloxyphenoxy)-1,3-thiazole (CID 86621208) is 5-[(E)-3-azidobut-1-enyl]-2-(4-propan-2-yloxyphenoxy)-1,3-thiazole.
What is the SMILES notation for 5-[(E)-3-azidobut-1-enyl]-2-(4-propan-2-yloxyphenoxy)-1,3-thiazole?
The canonical SMILES for 5-[(E)-3-azidobut-1-enyl]-2-(4-propan-2-yloxyphenoxy)-1,3-thiazole is CC(/C=C/c1cnc(Oc2ccc(OC(C)C)cc2)s1)N=[N+]=[N-].
What is the InChIKey of 5-[(E)-3-azidobut-1-enyl]-2-(4-propan-2-yloxyphenoxy)-1,3-thiazole?
The InChIKey is BXLCKGRNKKADFV-RUDMXATFSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-11(2)21-13-5-7-14(8-6-13)22-16-18-10-15(23-16)9-4-12(3)19-20-17/h4-12H,1-3H3/b9-4+.
What are the key properties of 5-[(E)-3-azidobut-1-enyl]-2-(4-propan-2-yloxyphenoxy)-1,3-thiazole?
5-[(E)-3-azidobut-1-enyl]-2-(4-propan-2-yloxyphenoxy)-1,3-thiazole has a molecular weight of 330.41 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-azidobut-1-enyl]-2-(4-propan-2-yloxyphenoxy)-1,3-thiazole is sourced from PubChem (CID 86621208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).