2-[3-(5-methyl-1H-imidazol-4-yl)propoxy-phenylmethyl]-1,3-benzothiazole

C21H21N3OS — CID 134153839

IUPAC2-[3-(5-methyl-1H-imidazol-4-yl)propoxy-phenylmethyl]-1,3-benzothiazole
SMILESCc1[nH]cnc1CCCOC(c1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C21H21N3OS/c1-15-17(23-14-22-15)11-7-13-25-20(16-8-3-2-4-9-16)21-24-18-10-5-6-12-19(18)26-21/h2-6,8-10,12,14,20H,7,11,13H2,1H3,(H,22,23)
InChIKeyHCMKBNJQHJRUIH-UHFFFAOYSA-N
MW363.49 g/mol
LogP5.07
Rot. Bonds7

About 2-[3-(5-methyl-1H-imidazol-4-yl)propoxy-phenylmethyl]-1,3-benzothiazole

2-[3-(5-methyl-1H-imidazol-4-yl)propoxy-phenylmethyl]-1,3-benzothiazole (PubChem CID 134153839) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is 2-[3-(5-methyl-1H-imidazol-4-yl)propoxy-phenylmethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(5-methyl-1H-imidazol-4-yl)propoxy-phenylmethyl]-1,3-benzothiazole
PubChem CID134153839
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC Name2-[3-(5-methyl-1H-imidazol-4-yl)propoxy-phenylmethyl]-1,3-benzothiazole
SMILESCc1[nH]cnc1CCCOC(c1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C21H21N3OS/c1-15-17(23-14-22-15)11-7-13-25-20(16-8-3-2-4-9-16)21-24-18-10-5-6-12-19(18)26-21/h2-6,8-10,12,14,20H,7,11,13H2,1H3,(H,22,23)
InChIKeyHCMKBNJQHJRUIH-UHFFFAOYSA-N
XLogP5.07
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.49
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(1H-imidazol-5-yl)propoxy-phenylmethyl]-1,3-benzothiazole
CID 134132637
2-[2-(1H-imidazol-5-yl)ethoxy-phenylmethyl]-1,3-benzothiazole
CID 134136759
2-[1H-imidazol-5-ylmethoxy(phenyl)methyl]-1,3-benzothiazole
CID 134154891
2-[[1-(3-Bromophenyl)-2-imidazol-1-ylethoxy]methyl]-1,3-benzothiazole
CID 156700969
2-[[1-(4-Bromophenyl)-2-imidazol-1-ylethoxy]methyl]-1,3-benzothiazole
CID 156700973
2-[[1-(3-Chlorophenyl)-2-imidazol-1-ylethoxy]methyl]-1,3-benzothiazole
CID 156700976
2-[[1-(3,4-Difluorophenyl)-2-imidazol-1-ylethoxy]methyl]-1,3-benzothiazole
CID 156700977
2-[[1-(2,4-Difluorophenyl)-2-imidazol-1-ylethoxy]methyl]-1,3-benzothiazole
CID 156700979
2-[[1-(4-Chlorophenyl)-2-imidazol-1-ylethoxy]methyl]-1,3-benzothiazole
CID 156700980
2-[[1-(4-Fluorophenyl)-2-imidazol-1-ylethoxy]methyl]-1,3-benzothiazole
CID 162643137
2-[[1-(2-Chlorophenyl)-2-imidazol-1-ylethoxy]methyl]-1,3-benzothiazole
CID 156700982
2-[2-Imidazol-1-ylethoxy(phenyl)methyl]-1,3-benzothiazole
CID 134131867

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-methyl-1H-imidazol-4-yl)propoxy-phenylmethyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-(5-methyl-1H-imidazol-4-yl)propoxy-phenylmethyl]-1,3-benzothiazole (CID 134153839) is 2-[3-(5-methyl-1H-imidazol-4-yl)propoxy-phenylmethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(5-methyl-1H-imidazol-4-yl)propoxy-phenylmethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-(5-methyl-1H-imidazol-4-yl)propoxy-phenylmethyl]-1,3-benzothiazole is Cc1[nH]cnc1CCCOC(c1ccccc1)c1nc2ccccc2s1.
What is the InChIKey of 2-[3-(5-methyl-1H-imidazol-4-yl)propoxy-phenylmethyl]-1,3-benzothiazole?
The InChIKey is HCMKBNJQHJRUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS/c1-15-17(23-14-22-15)11-7-13-25-20(16-8-3-2-4-9-16)21-24-18-10-5-6-12-19(18)26-21/h2-6,8-10,12,14,20H,7,11,13H2,1H3,(H,22,23).
What are the key properties of 2-[3-(5-methyl-1H-imidazol-4-yl)propoxy-phenylmethyl]-1,3-benzothiazole?
2-[3-(5-methyl-1H-imidazol-4-yl)propoxy-phenylmethyl]-1,3-benzothiazole has a molecular weight of 363.49 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-methyl-1H-imidazol-4-yl)propoxy-phenylmethyl]-1,3-benzothiazole is sourced from PubChem (CID 134153839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).