2-[[3-[5-(azidomethyl)benzimidazol-1-yl]phenyl]methoxymethyl]-1,3-thiazole

C19H16N6OS — CID 12001588

IUPAC2-[[3-[5-(azidomethyl)benzimidazol-1-yl]phenyl]methoxymethyl]-1,3-thiazole
SMILES[N-]=[N+]=NCc1ccc2c(c1)ncn2-c1cccc(COCc2nccs2)c1
InChIInChI=1S/C19H16N6OS/c20-24-23-10-14-4-5-18-17(9-14)22-13-25(18)16-3-1-2-15(8-16)11-26-12-19-21-6-7-27-19/h1-9,13H,10-12H2
InChIKeyHDQOLXLXSKFLEM-UHFFFAOYSA-N
MW376.45 g/mol
LogP5.01
Rot. Bonds7

About 2-[[3-[5-(azidomethyl)benzimidazol-1-yl]phenyl]methoxymethyl]-1,3-thiazole

2-[[3-[5-(azidomethyl)benzimidazol-1-yl]phenyl]methoxymethyl]-1,3-thiazole (PubChem CID 12001588) has the molecular formula C19H16N6OS and a molecular weight of 376.45 g/mol. Its IUPAC name is 2-[[3-[5-(azidomethyl)benzimidazol-1-yl]phenyl]methoxymethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[3-[5-(azidomethyl)benzimidazol-1-yl]phenyl]methoxymethyl]-1,3-thiazole
PubChem CID12001588
Molecular FormulaC19H16N6OS
Molecular Weight376.45 g/mol
Exact Mass376.11
IUPAC Name2-[[3-[5-(azidomethyl)benzimidazol-1-yl]phenyl]methoxymethyl]-1,3-thiazole
SMILES[N-]=[N+]=NCc1ccc2c(c1)ncn2-c1cccc(COCc2nccs2)c1
InChIInChI=1S/C19H16N6OS/c20-24-23-10-14-4-5-18-17(9-14)22-13-25(18)16-3-1-2-15(8-16)11-26-12-19-21-6-7-27-19/h1-9,13H,10-12H2
InChIKeyHDQOLXLXSKFLEM-UHFFFAOYSA-N
XLogP5.01
TPSA88.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.45
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

N-methoxy-1-[1-[3-(1,3-thiazol-2-ylmethoxymethyl)phenyl]benzimidazol-5-yl]methanimine
CID 73174852
[1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazol-5-yl]methanamine
CID 12001227
1-[3-(pyridin-3-ylmethoxymethyl)phenyl]benzimidazole-5-carbaldehyde
CID 87461546
N-[[1-[3-(pyrimidin-4-ylmethoxymethyl)phenyl]benzimidazol-5-yl]methylidene]hydroxylamine
CID 87417710
N-ethenyl-1-[[3-(5-ethylbenzimidazol-1-yl)phenyl]methoxy]but-3-en-2-imine
CID 143309614
N-[[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methyl]acetamide
CID 12001403
1-(3-imidazol-1-ylphenyl)-5-(propoxymethyl)benzimidazole
CID 11198357
5-(methoxymethyl)-1-(3-pyrazol-1-ylphenyl)benzimidazole
CID 11220437
[3-amino-4-[3-(1,3-thiazol-2-yl)anilino]phenyl]methanol;[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methanol
CID 159602805
[1-(3-bromophenyl)benzimidazol-5-yl]methanol
CID 54564593
5-azido-1-(3-methylphenyl)benzimidazole
CID 169325293
ethane;1-(3-ethylphenyl)-5-propan-2-ylbenzimidazole
CID 143307448

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[5-(azidomethyl)benzimidazol-1-yl]phenyl]methoxymethyl]-1,3-thiazole?
The IUPAC name of 2-[[3-[5-(azidomethyl)benzimidazol-1-yl]phenyl]methoxymethyl]-1,3-thiazole (CID 12001588) is 2-[[3-[5-(azidomethyl)benzimidazol-1-yl]phenyl]methoxymethyl]-1,3-thiazole.
What is the SMILES notation for 2-[[3-[5-(azidomethyl)benzimidazol-1-yl]phenyl]methoxymethyl]-1,3-thiazole?
The canonical SMILES for 2-[[3-[5-(azidomethyl)benzimidazol-1-yl]phenyl]methoxymethyl]-1,3-thiazole is [N-]=[N+]=NCc1ccc2c(c1)ncn2-c1cccc(COCc2nccs2)c1.
What is the InChIKey of 2-[[3-[5-(azidomethyl)benzimidazol-1-yl]phenyl]methoxymethyl]-1,3-thiazole?
The InChIKey is HDQOLXLXSKFLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6OS/c20-24-23-10-14-4-5-18-17(9-14)22-13-25(18)16-3-1-2-15(8-16)11-26-12-19-21-6-7-27-19/h1-9,13H,10-12H2.
What are the key properties of 2-[[3-[5-(azidomethyl)benzimidazol-1-yl]phenyl]methoxymethyl]-1,3-thiazole?
2-[[3-[5-(azidomethyl)benzimidazol-1-yl]phenyl]methoxymethyl]-1,3-thiazole has a molecular weight of 376.45 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[5-(azidomethyl)benzimidazol-1-yl]phenyl]methoxymethyl]-1,3-thiazole is sourced from PubChem (CID 12001588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).