2-[3-imidazol-1-ylpropoxy(phenyl)methyl]-1,3-benzothiazole

C20H19N3OS — CID 134152548

IUPAC2-[3-imidazol-1-ylpropoxy(phenyl)methyl]-1,3-benzothiazole
SMILESc1ccc(C(OCCCn2ccnc2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H19N3OS/c1-2-7-16(8-3-1)19(24-14-6-12-23-13-11-21-15-23)20-22-17-9-4-5-10-18(17)25-20/h1-5,7-11,13,15,19H,6,12,14H2
InChIKeySYVNOHWTDBVINK-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.69
Rot. Bonds7

About 2-[3-imidazol-1-ylpropoxy(phenyl)methyl]-1,3-benzothiazole

2-[3-imidazol-1-ylpropoxy(phenyl)methyl]-1,3-benzothiazole (PubChem CID 134152548) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-[3-imidazol-1-ylpropoxy(phenyl)methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-imidazol-1-ylpropoxy(phenyl)methyl]-1,3-benzothiazole
PubChem CID134152548
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name2-[3-imidazol-1-ylpropoxy(phenyl)methyl]-1,3-benzothiazole
SMILESc1ccc(C(OCCCn2ccnc2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H19N3OS/c1-2-7-16(8-3-1)19(24-14-6-12-23-13-11-21-15-23)20-22-17-9-4-5-10-18(17)25-20/h1-5,7-11,13,15,19H,6,12,14H2
InChIKeySYVNOHWTDBVINK-UHFFFAOYSA-N
XLogP4.69
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.69
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-imidazol-1-ylpropoxy(phenyl)methyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-imidazol-1-ylpropoxy(phenyl)methyl]-1,3-benzothiazole (CID 134152548) is 2-[3-imidazol-1-ylpropoxy(phenyl)methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-imidazol-1-ylpropoxy(phenyl)methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-imidazol-1-ylpropoxy(phenyl)methyl]-1,3-benzothiazole is c1ccc(C(OCCCn2ccnc2)c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[3-imidazol-1-ylpropoxy(phenyl)methyl]-1,3-benzothiazole?
The InChIKey is SYVNOHWTDBVINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS/c1-2-7-16(8-3-1)19(24-14-6-12-23-13-11-21-15-23)20-22-17-9-4-5-10-18(17)25-20/h1-5,7-11,13,15,19H,6,12,14H2.
What are the key properties of 2-[3-imidazol-1-ylpropoxy(phenyl)methyl]-1,3-benzothiazole?
2-[3-imidazol-1-ylpropoxy(phenyl)methyl]-1,3-benzothiazole has a molecular weight of 349.46 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-imidazol-1-ylpropoxy(phenyl)methyl]-1,3-benzothiazole is sourced from PubChem (CID 134152548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).