2-[(E)-2-[4-(4-imidazol-1-ylbutoxy)phenyl]ethenyl]-1,3-benzothiazole

C22H21N3OS — CID 14146394

IUPAC2-[(E)-2-[4-(4-imidazol-1-ylbutoxy)phenyl]ethenyl]-1,3-benzothiazole
SMILESC(=C/c1nc2ccccc2s1)\c1ccc(OCCCCn2ccnc2)cc1
InChIInChI=1S/C22H21N3OS/c1-2-6-21-20(5-1)24-22(27-21)12-9-18-7-10-19(11-8-18)26-16-4-3-14-25-15-13-23-17-25/h1-2,5-13,15,17H,3-4,14,16H2/b12-9+
InChIKeyATJDXESZBSLESU-FMIVXFBMSA-N
MW375.50 g/mol
LogP5.52
Rot. Bonds8

About 2-[(E)-2-[4-(4-imidazol-1-ylbutoxy)phenyl]ethenyl]-1,3-benzothiazole

2-[(E)-2-[4-(4-imidazol-1-ylbutoxy)phenyl]ethenyl]-1,3-benzothiazole (PubChem CID 14146394) has the molecular formula C22H21N3OS and a molecular weight of 375.50 g/mol. Its IUPAC name is 2-[(E)-2-[4-(4-imidazol-1-ylbutoxy)phenyl]ethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(E)-2-[4-(4-imidazol-1-ylbutoxy)phenyl]ethenyl]-1,3-benzothiazole
PubChem CID14146394
Molecular FormulaC22H21N3OS
Molecular Weight375.50 g/mol
Exact Mass375.14
IUPAC Name2-[(E)-2-[4-(4-imidazol-1-ylbutoxy)phenyl]ethenyl]-1,3-benzothiazole
SMILESC(=C/c1nc2ccccc2s1)\c1ccc(OCCCCn2ccnc2)cc1
InChIInChI=1S/C22H21N3OS/c1-2-6-21-20(5-1)24-22(27-21)12-9-18-7-10-19(11-8-18)26-16-4-3-14-25-15-13-23-17-25/h1-2,5-13,15,17H,3-4,14,16H2/b12-9+
InChIKeyATJDXESZBSLESU-FMIVXFBMSA-N
XLogP5.52
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.50
LogP ≤ 55.52
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-[(E)-2-[4-(4-imidazol-1-ylbutoxy)phenyl]ethenyl]-1,3-benzothiazole?
The IUPAC name of 2-[(E)-2-[4-(4-imidazol-1-ylbutoxy)phenyl]ethenyl]-1,3-benzothiazole (CID 14146394) is 2-[(E)-2-[4-(4-imidazol-1-ylbutoxy)phenyl]ethenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(E)-2-[4-(4-imidazol-1-ylbutoxy)phenyl]ethenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(E)-2-[4-(4-imidazol-1-ylbutoxy)phenyl]ethenyl]-1,3-benzothiazole is C(=C/c1nc2ccccc2s1)\c1ccc(OCCCCn2ccnc2)cc1.
What is the InChIKey of 2-[(E)-2-[4-(4-imidazol-1-ylbutoxy)phenyl]ethenyl]-1,3-benzothiazole?
The InChIKey is ATJDXESZBSLESU-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H21N3OS/c1-2-6-21-20(5-1)24-22(27-21)12-9-18-7-10-19(11-8-18)26-16-4-3-14-25-15-13-23-17-25/h1-2,5-13,15,17H,3-4,14,16H2/b12-9+.
What are the key properties of 2-[(E)-2-[4-(4-imidazol-1-ylbutoxy)phenyl]ethenyl]-1,3-benzothiazole?
2-[(E)-2-[4-(4-imidazol-1-ylbutoxy)phenyl]ethenyl]-1,3-benzothiazole has a molecular weight of 375.50 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-(4-imidazol-1-ylbutoxy)phenyl]ethenyl]-1,3-benzothiazole is sourced from PubChem (CID 14146394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).