4-[2-[3-(azidomethyl)phenyl]ethyl]-2-methyl-1,3-thiazole

C13H14N4S — CID 58112040

IUPAC4-[2-[3-(azidomethyl)phenyl]ethyl]-2-methyl-1,3-thiazole
SMILESCc1nc(CCc2cccc(CN=[N+]=[N-])c2)cs1
InChIInChI=1S/C13H14N4S/c1-10-16-13(9-18-10)6-5-11-3-2-4-12(7-11)8-15-17-14/h2-4,7,9H,5-6,8H2,1H3
InChIKeyDWNXQWNVWUYIJG-UHFFFAOYSA-N
MW258.35 g/mol
LogP4.05
Rot. Bonds5

About 4-[2-[3-(azidomethyl)phenyl]ethyl]-2-methyl-1,3-thiazole

4-[2-[3-(azidomethyl)phenyl]ethyl]-2-methyl-1,3-thiazole (PubChem CID 58112040) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is 4-[2-[3-(azidomethyl)phenyl]ethyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[2-[3-(azidomethyl)phenyl]ethyl]-2-methyl-1,3-thiazole
PubChem CID58112040
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC Name4-[2-[3-(azidomethyl)phenyl]ethyl]-2-methyl-1,3-thiazole
SMILESCc1nc(CCc2cccc(CN=[N+]=[N-])c2)cs1
InChIInChI=1S/C13H14N4S/c1-10-16-13(9-18-10)6-5-11-3-2-4-12(7-11)8-15-17-14/h2-4,7,9H,5-6,8H2,1H3
InChIKeyDWNXQWNVWUYIJG-UHFFFAOYSA-N
XLogP4.05
TPSA61.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

CID 584377
CID 584377
CID 11579392
CID 11579392
CID 223844
CID 223844
CID 667561
CID 667561
CID 2761359
CID 2761359
CID 724012
CID 724012
CID 1497794
CID 1497794
CID 2798044
CID 2798044
CID 16192921
CID 16192921
CID 716353
CID 716353
CID 79206
CID 79206
CID 704539
CID 704539

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(azidomethyl)phenyl]ethyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[2-[3-(azidomethyl)phenyl]ethyl]-2-methyl-1,3-thiazole (CID 58112040) is 4-[2-[3-(azidomethyl)phenyl]ethyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[2-[3-(azidomethyl)phenyl]ethyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[2-[3-(azidomethyl)phenyl]ethyl]-2-methyl-1,3-thiazole is Cc1nc(CCc2cccc(CN=[N+]=[N-])c2)cs1.
What is the InChIKey of 4-[2-[3-(azidomethyl)phenyl]ethyl]-2-methyl-1,3-thiazole?
The InChIKey is DWNXQWNVWUYIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c1-10-16-13(9-18-10)6-5-11-3-2-4-12(7-11)8-15-17-14/h2-4,7,9H,5-6,8H2,1H3.
What are the key properties of 4-[2-[3-(azidomethyl)phenyl]ethyl]-2-methyl-1,3-thiazole?
4-[2-[3-(azidomethyl)phenyl]ethyl]-2-methyl-1,3-thiazole has a molecular weight of 258.35 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(azidomethyl)phenyl]ethyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 58112040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).