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

C21H19N3OS — CID 14146384

IUPAC2-[(E)-2-[4-(3-imidazol-1-ylpropoxy)phenyl]ethenyl]-1,3-benzothiazole
SMILESC(=C/c1nc2ccccc2s1)\c1ccc(OCCCn2ccnc2)cc1
InChIInChI=1S/C21H19N3OS/c1-2-5-20-19(4-1)23-21(26-20)11-8-17-6-9-18(10-7-17)25-15-3-13-24-14-12-22-16-24/h1-2,4-12,14,16H,3,13,15H2/b11-8+
InChIKeyIMWQERYXDOHBQP-DHZHZOJOSA-N
MW361.47 g/mol
LogP5.13
Rot. Bonds7

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

2-[(E)-2-[4-(3-imidazol-1-ylpropoxy)phenyl]ethenyl]-1,3-benzothiazole (PubChem CID 14146384) has the molecular formula C21H19N3OS and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-[(E)-2-[4-(3-imidazol-1-ylpropoxy)phenyl]ethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(E)-2-[4-(3-imidazol-1-ylpropoxy)phenyl]ethenyl]-1,3-benzothiazole
PubChem CID14146384
Molecular FormulaC21H19N3OS
Molecular Weight361.47 g/mol
Exact Mass361.12
IUPAC Name2-[(E)-2-[4-(3-imidazol-1-ylpropoxy)phenyl]ethenyl]-1,3-benzothiazole
SMILESC(=C/c1nc2ccccc2s1)\c1ccc(OCCCn2ccnc2)cc1
InChIInChI=1S/C21H19N3OS/c1-2-5-20-19(4-1)23-21(26-20)11-8-17-6-9-18(10-7-17)25-15-3-13-24-14-12-22-16-24/h1-2,4-12,14,16H,3,13,15H2/b11-8+
InChIKeyIMWQERYXDOHBQP-DHZHZOJOSA-N
XLogP5.13
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.47
LogP ≤ 55.13
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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Related Compounds

5-(1H-Benzimidazol-1-yl)-3-[(phenylmethyl)oxy]-2-thiophenecarbonitrile
CID 11709714
N-(2-aminoethyl)-4-(2-methoxyphenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 25093435
N-(2-aminoethyl)-4-(3-methoxyphenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 25093436
N-(2-aminoethyl)-4-(4-methoxyphenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 25093437
N-[3-(1H-imidazol-1-yl)propyl]-6-methoxy-1,3-benzothiazol-2-amine
CID 6539205
1-[(4-methoxyphenyl)methyl]-4-(thiophen-3-yl)-1H-imidazole
CID 6539903
6-Methoxy-2-phenylimidazo[2,1-b][1,3]benzothiazole
CID 657882
2-(4-Methoxyphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole
CID 848469
Benzothiazol-2-yl-methyl-[1-(4-phenoxy-butyl)-pyrrolidin-3-yl]-amine
CID 9951886
7-Methoxy-2-(4-bromophenyl)-imidazo[2,1-b]benzothiazole
CID 19209621
4-(7-Methoxyimidazo[2,1-b]benzothiazol-2-yl)-N,N-dimethyl-benzenamine
CID 24757796
4-[6-(2-fluoroethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methylaniline
CID 46861593

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-(3-imidazol-1-ylpropoxy)phenyl]ethenyl]-1,3-benzothiazole?
The IUPAC name of 2-[(E)-2-[4-(3-imidazol-1-ylpropoxy)phenyl]ethenyl]-1,3-benzothiazole (CID 14146384) is 2-[(E)-2-[4-(3-imidazol-1-ylpropoxy)phenyl]ethenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(E)-2-[4-(3-imidazol-1-ylpropoxy)phenyl]ethenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(E)-2-[4-(3-imidazol-1-ylpropoxy)phenyl]ethenyl]-1,3-benzothiazole is C(=C/c1nc2ccccc2s1)\c1ccc(OCCCn2ccnc2)cc1.
What is the InChIKey of 2-[(E)-2-[4-(3-imidazol-1-ylpropoxy)phenyl]ethenyl]-1,3-benzothiazole?
The InChIKey is IMWQERYXDOHBQP-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H19N3OS/c1-2-5-20-19(4-1)23-21(26-20)11-8-17-6-9-18(10-7-17)25-15-3-13-24-14-12-22-16-24/h1-2,4-12,14,16H,3,13,15H2/b11-8+.
What are the key properties of 2-[(E)-2-[4-(3-imidazol-1-ylpropoxy)phenyl]ethenyl]-1,3-benzothiazole?
2-[(E)-2-[4-(3-imidazol-1-ylpropoxy)phenyl]ethenyl]-1,3-benzothiazole has a molecular weight of 361.47 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-(3-imidazol-1-ylpropoxy)phenyl]ethenyl]-1,3-benzothiazole is sourced from PubChem (CID 14146384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).