(E)-N-[5-(1,3-benzothiazol-2-yl)-2-(2-methoxyethoxy)phenyl]but-2-en-1-imine

C20H20N2O2S — CID 174769562

IUPAC(E)-N-[5-(1,3-benzothiazol-2-yl)-2-(2-methoxyethoxy)phenyl]but-2-en-1-imine
SMILESC/C=C/C=N/c1cc(-c2nc3ccccc3s2)ccc1OCCOC
InChIInChI=1S/C20H20N2O2S/c1-3-4-11-21-17-14-15(9-10-18(17)24-13-12-23-2)20-22-16-7-5-6-8-19(16)25-20/h3-11,14H,12-13H2,1-2H3/b4-3+,21-11+
InChIKeyOWQBQOSXLHVDKQ-QJRDPUHFSA-N
MW352.46 g/mol
LogP5.27
Rot. Bonds7

About (E)-N-[5-(1,3-benzothiazol-2-yl)-2-(2-methoxyethoxy)phenyl]but-2-en-1-imine

(E)-N-[5-(1,3-benzothiazol-2-yl)-2-(2-methoxyethoxy)phenyl]but-2-en-1-imine (PubChem CID 174769562) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is (E)-N-[5-(1,3-benzothiazol-2-yl)-2-(2-methoxyethoxy)phenyl]but-2-en-1-imine.

Molecular Properties

Compound Name(E)-N-[5-(1,3-benzothiazol-2-yl)-2-(2-methoxyethoxy)phenyl]but-2-en-1-imine
PubChem CID174769562
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name(E)-N-[5-(1,3-benzothiazol-2-yl)-2-(2-methoxyethoxy)phenyl]but-2-en-1-imine
SMILESC/C=C/C=N/c1cc(-c2nc3ccccc3s2)ccc1OCCOC
InChIInChI=1S/C20H20N2O2S/c1-3-4-11-21-17-14-15(9-10-18(17)24-13-12-23-2)20-22-16-7-5-6-8-19(16)25-20/h3-11,14H,12-13H2,1-2H3/b4-3+,21-11+
InChIKeyOWQBQOSXLHVDKQ-QJRDPUHFSA-N
XLogP5.27
TPSA43.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.46
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[2-[4-(1,3-benzothiazol-2-yl)-2-(2-methoxyethyl)phenoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 142525652
5-(1,3-benzothiazol-2-yl)-2-(methoxymethoxy)aniline
CID 71567260
2-[4-[2-(4-tert-butylphenoxy)ethoxy]-3-methoxyphenyl]-1,3-benzothiazole
CID 126263509
2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3-benzothiazole
CID 141369709
5-(1,3-benzothiazol-2-yl)-2-methoxyphenol
CID 161368549
2-[4-methoxy-3-[3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]propoxy]phenyl]-1,3-benzothiazole
CID 72665072
N-[5-(1,3-benzothiazol-2-yl)-2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]acetamide
CID 142525643
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 160986314
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 627307
ethyl 2-[4-(1,3-benzothiazol-2-yl)-2-ethoxyphenoxy]acetate
CID 126198202
2-(3-ethoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole
CID 126197669
2-[4-methoxy-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzothiazole
CID 50849775

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-(1,3-benzothiazol-2-yl)-2-(2-methoxyethoxy)phenyl]but-2-en-1-imine?
The IUPAC name of (E)-N-[5-(1,3-benzothiazol-2-yl)-2-(2-methoxyethoxy)phenyl]but-2-en-1-imine (CID 174769562) is (E)-N-[5-(1,3-benzothiazol-2-yl)-2-(2-methoxyethoxy)phenyl]but-2-en-1-imine.
What is the SMILES notation for (E)-N-[5-(1,3-benzothiazol-2-yl)-2-(2-methoxyethoxy)phenyl]but-2-en-1-imine?
The canonical SMILES for (E)-N-[5-(1,3-benzothiazol-2-yl)-2-(2-methoxyethoxy)phenyl]but-2-en-1-imine is C/C=C/C=N/c1cc(-c2nc3ccccc3s2)ccc1OCCOC.
What is the InChIKey of (E)-N-[5-(1,3-benzothiazol-2-yl)-2-(2-methoxyethoxy)phenyl]but-2-en-1-imine?
The InChIKey is OWQBQOSXLHVDKQ-QJRDPUHFSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-3-4-11-21-17-14-15(9-10-18(17)24-13-12-23-2)20-22-16-7-5-6-8-19(16)25-20/h3-11,14H,12-13H2,1-2H3/b4-3+,21-11+.
What are the key properties of (E)-N-[5-(1,3-benzothiazol-2-yl)-2-(2-methoxyethoxy)phenyl]but-2-en-1-imine?
(E)-N-[5-(1,3-benzothiazol-2-yl)-2-(2-methoxyethoxy)phenyl]but-2-en-1-imine has a molecular weight of 352.46 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-(1,3-benzothiazol-2-yl)-2-(2-methoxyethoxy)phenyl]but-2-en-1-imine is sourced from PubChem (CID 174769562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).