2-[3-(3-methylimidazol-4-yl)propoxy-phenylmethyl]-1,3-benzothiazole

C21H21N3OS — CID 134147734

IUPAC2-[3-(3-methylimidazol-4-yl)propoxy-phenylmethyl]-1,3-benzothiazole
SMILESCn1cncc1CCCOC(c1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C21H21N3OS/c1-24-15-22-14-17(24)10-7-13-25-20(16-8-3-2-4-9-16)21-23-18-11-5-6-12-19(18)26-21/h2-6,8-9,11-12,14-15,20H,7,10,13H2,1H3
InChIKeyKBYBHOLQXQPBPK-UHFFFAOYSA-N
MW363.49 g/mol
LogP4.77
Rot. Bonds7

About 2-[3-(3-methylimidazol-4-yl)propoxy-phenylmethyl]-1,3-benzothiazole

2-[3-(3-methylimidazol-4-yl)propoxy-phenylmethyl]-1,3-benzothiazole (PubChem CID 134147734) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is 2-[3-(3-methylimidazol-4-yl)propoxy-phenylmethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(3-methylimidazol-4-yl)propoxy-phenylmethyl]-1,3-benzothiazole
PubChem CID134147734
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC Name2-[3-(3-methylimidazol-4-yl)propoxy-phenylmethyl]-1,3-benzothiazole
SMILESCn1cncc1CCCOC(c1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C21H21N3OS/c1-24-15-22-14-17(24)10-7-13-25-20(16-8-3-2-4-9-16)21-23-18-11-5-6-12-19(18)26-21/h2-6,8-9,11-12,14-15,20H,7,10,13H2,1H3
InChIKeyKBYBHOLQXQPBPK-UHFFFAOYSA-N
XLogP4.77
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylimidazol-4-yl)propoxy-phenylmethyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-(3-methylimidazol-4-yl)propoxy-phenylmethyl]-1,3-benzothiazole (CID 134147734) is 2-[3-(3-methylimidazol-4-yl)propoxy-phenylmethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(3-methylimidazol-4-yl)propoxy-phenylmethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-(3-methylimidazol-4-yl)propoxy-phenylmethyl]-1,3-benzothiazole is Cn1cncc1CCCOC(c1ccccc1)c1nc2ccccc2s1.
What is the InChIKey of 2-[3-(3-methylimidazol-4-yl)propoxy-phenylmethyl]-1,3-benzothiazole?
The InChIKey is KBYBHOLQXQPBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS/c1-24-15-22-14-17(24)10-7-13-25-20(16-8-3-2-4-9-16)21-23-18-11-5-6-12-19(18)26-21/h2-6,8-9,11-12,14-15,20H,7,10,13H2,1H3.
What are the key properties of 2-[3-(3-methylimidazol-4-yl)propoxy-phenylmethyl]-1,3-benzothiazole?
2-[3-(3-methylimidazol-4-yl)propoxy-phenylmethyl]-1,3-benzothiazole has a molecular weight of 363.49 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylimidazol-4-yl)propoxy-phenylmethyl]-1,3-benzothiazole is sourced from PubChem (CID 134147734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).