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

C19H17N3OS — CID 134131867

IUPAC2-[2-imidazol-1-ylethoxy(phenyl)methyl]-1,3-benzothiazole
SMILESc1ccc(C(OCCn2ccnc2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C19H17N3OS/c1-2-6-15(7-3-1)18(23-13-12-22-11-10-20-14-22)19-21-16-8-4-5-9-17(16)24-19/h1-11,14,18H,12-13H2
InChIKeyMRKNRQHXBIYHDI-UHFFFAOYSA-N
MW335.43 g/mol
LogP4.30
Rot. Bonds6

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

2-[2-imidazol-1-ylethoxy(phenyl)methyl]-1,3-benzothiazole (PubChem CID 134131867) has the molecular formula C19H17N3OS and a molecular weight of 335.43 g/mol. Its IUPAC name is 2-[2-imidazol-1-ylethoxy(phenyl)methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-imidazol-1-ylethoxy(phenyl)methyl]-1,3-benzothiazole
PubChem CID134131867
Molecular FormulaC19H17N3OS
Molecular Weight335.43 g/mol
Exact Mass335.11
IUPAC Name2-[2-imidazol-1-ylethoxy(phenyl)methyl]-1,3-benzothiazole
SMILESc1ccc(C(OCCn2ccnc2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C19H17N3OS/c1-2-6-15(7-3-1)18(23-13-12-22-11-10-20-14-22)19-21-16-8-4-5-9-17(16)24-19/h1-11,14,18H,12-13H2
InChIKeyMRKNRQHXBIYHDI-UHFFFAOYSA-N
XLogP4.30
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-imidazol-1-ylethoxy(phenyl)methyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-imidazol-1-ylethoxy(phenyl)methyl]-1,3-benzothiazole (CID 134131867) is 2-[2-imidazol-1-ylethoxy(phenyl)methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-imidazol-1-ylethoxy(phenyl)methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-imidazol-1-ylethoxy(phenyl)methyl]-1,3-benzothiazole is c1ccc(C(OCCn2ccnc2)c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[2-imidazol-1-ylethoxy(phenyl)methyl]-1,3-benzothiazole?
The InChIKey is MRKNRQHXBIYHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3OS/c1-2-6-15(7-3-1)18(23-13-12-22-11-10-20-14-22)19-21-16-8-4-5-9-17(16)24-19/h1-11,14,18H,12-13H2.
What are the key properties of 2-[2-imidazol-1-ylethoxy(phenyl)methyl]-1,3-benzothiazole?
2-[2-imidazol-1-ylethoxy(phenyl)methyl]-1,3-benzothiazole has a molecular weight of 335.43 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-imidazol-1-ylethoxy(phenyl)methyl]-1,3-benzothiazole is sourced from PubChem (CID 134131867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).