5-azido-4-(1-benzofuran-2-yl)-1-(1,3-thiazol-2-yl)pentan-1-one

C16H14N4O2S — CID 162410801

IUPAC5-azido-4-(1-benzofuran-2-yl)-1-(1,3-thiazol-2-yl)pentan-1-one
SMILES[N-]=[N+]=NCC(CCC(=O)c1nccs1)c1cc2ccccc2o1
InChIInChI=1S/C16H14N4O2S/c17-20-19-10-12(5-6-13(21)16-18-7-8-23-16)15-9-11-3-1-2-4-14(11)22-15/h1-4,7-9,12H,5-6,10H2
InChIKeyKBHHCHATWPKZGE-UHFFFAOYSA-N
MW326.38 g/mol
LogP4.95
Rot. Bonds7

About 5-azido-4-(1-benzofuran-2-yl)-1-(1,3-thiazol-2-yl)pentan-1-one

5-azido-4-(1-benzofuran-2-yl)-1-(1,3-thiazol-2-yl)pentan-1-one (PubChem CID 162410801) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 5-azido-4-(1-benzofuran-2-yl)-1-(1,3-thiazol-2-yl)pentan-1-one.

Molecular Properties

Compound Name5-azido-4-(1-benzofuran-2-yl)-1-(1,3-thiazol-2-yl)pentan-1-one
PubChem CID162410801
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name5-azido-4-(1-benzofuran-2-yl)-1-(1,3-thiazol-2-yl)pentan-1-one
SMILES[N-]=[N+]=NCC(CCC(=O)c1nccs1)c1cc2ccccc2o1
InChIInChI=1S/C16H14N4O2S/c17-20-19-10-12(5-6-13(21)16-18-7-8-23-16)15-9-11-3-1-2-4-14(11)22-15/h1-4,7-9,12H,5-6,10H2
InChIKeyKBHHCHATWPKZGE-UHFFFAOYSA-N
XLogP4.95
TPSA91.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 54.95
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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Related Compounds

(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-(1,3-thiazol-2-yl)methanone
CID 10495564
4-(1-Benzofuran-2-yl)-1-(1,3-thiazol-2-yl)-5-(trifluoromethylsulfanyl)pentan-1-one
CID 162410806
Thiazolylbenzofuran
CID 19603679
3-[5-[(4-Fluorophenyl)methyl]furan-2-yl]-1-(1,3-thiazol-2-yl)propane-1,2-dione
CID 69139049
(6-Fluoro-3-methyl-1-benzofuran-2-yl)-(1,3-thiazol-2-yl)methanone
CID 64993111
(5-Fluoro-3-methyl-1-benzofuran-2-yl)-(1,3-thiazol-2-yl)methanone
CID 80057855
(5-Fluoro-1-benzofuran-2-yl)-(1,3-thiazol-2-yl)methanone
CID 107143256
(7-Fluoro-1-benzofuran-2-yl)-(1,3-thiazol-2-yl)methanone
CID 112614553
1-(5-Fluoro-3-methyl-1-benzofuran-2-yl)-2-(1,3-thiazol-2-yl)ethanone
CID 113682644
(7-Fluoro-1-benzofuran-2-yl)-(1,3-thiazol-4-yl)methanone
CID 114725836
(5-Fluoro-1-benzofuran-2-yl)-(1,3-thiazol-4-yl)methanone
CID 114725837
[1-(3-Methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-(1,3-thiazol-2-yl)methanone
CID 16670522

Frequently Asked Questions

What is the IUPAC name of 5-azido-4-(1-benzofuran-2-yl)-1-(1,3-thiazol-2-yl)pentan-1-one?
The IUPAC name of 5-azido-4-(1-benzofuran-2-yl)-1-(1,3-thiazol-2-yl)pentan-1-one (CID 162410801) is 5-azido-4-(1-benzofuran-2-yl)-1-(1,3-thiazol-2-yl)pentan-1-one.
What is the SMILES notation for 5-azido-4-(1-benzofuran-2-yl)-1-(1,3-thiazol-2-yl)pentan-1-one?
The canonical SMILES for 5-azido-4-(1-benzofuran-2-yl)-1-(1,3-thiazol-2-yl)pentan-1-one is [N-]=[N+]=NCC(CCC(=O)c1nccs1)c1cc2ccccc2o1.
What is the InChIKey of 5-azido-4-(1-benzofuran-2-yl)-1-(1,3-thiazol-2-yl)pentan-1-one?
The InChIKey is KBHHCHATWPKZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S/c17-20-19-10-12(5-6-13(21)16-18-7-8-23-16)15-9-11-3-1-2-4-14(11)22-15/h1-4,7-9,12H,5-6,10H2.
What are the key properties of 5-azido-4-(1-benzofuran-2-yl)-1-(1,3-thiazol-2-yl)pentan-1-one?
5-azido-4-(1-benzofuran-2-yl)-1-(1,3-thiazol-2-yl)pentan-1-one has a molecular weight of 326.38 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-4-(1-benzofuran-2-yl)-1-(1,3-thiazol-2-yl)pentan-1-one is sourced from PubChem (CID 162410801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).