2-[2-(1,3-benzothiazol-2-yl)ethyliminomethyl]-4-methoxyphenol

C17H16N2O2S — CID 135818099

IUPAC2-[2-(1,3-benzothiazol-2-yl)ethyliminomethyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(/C=N/CCc2nc3ccccc3s2)c1
InChIInChI=1S/C17H16N2O2S/c1-21-13-6-7-15(20)12(10-13)11-18-9-8-17-19-14-4-2-3-5-16(14)22-17/h2-7,10-11,20H,8-9H2,1H3/b18-11+
InChIKeyUCPKNPMZGZGDDO-WOJGMQOQSA-N
MW312.39 g/mol
LogP3.67
Rot. Bonds5

About 2-[2-(1,3-benzothiazol-2-yl)ethyliminomethyl]-4-methoxyphenol

2-[2-(1,3-benzothiazol-2-yl)ethyliminomethyl]-4-methoxyphenol (PubChem CID 135818099) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-yl)ethyliminomethyl]-4-methoxyphenol.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-2-yl)ethyliminomethyl]-4-methoxyphenol
PubChem CID135818099
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name2-[2-(1,3-benzothiazol-2-yl)ethyliminomethyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(/C=N/CCc2nc3ccccc3s2)c1
InChIInChI=1S/C17H16N2O2S/c1-21-13-6-7-15(20)12(10-13)11-18-9-8-17-19-14-4-2-3-5-16(14)22-17/h2-7,10-11,20H,8-9H2,1H3/b18-11+
InChIKeyUCPKNPMZGZGDDO-WOJGMQOQSA-N
XLogP3.67
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-methoxyphenol
CID 136691106
2-(6-methoxy-1,3-benzothiazol-2-yl)ethanamine
CID 39106649
[2-(1,3-benzothiazol-2-ylmethoxy)-4-methoxyphenyl]methanol
CID 104631288
N-(1,3-benzothiazol-2-ylmethyl)-2-hydroxy-4-methoxybenzamide
CID 31100874
4-methoxy-2-[(2-methylphenyl)methyliminomethyl]phenol
CID 135757890
1,3-benzothiazol-2-ylmethyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949438
(E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 9292883
2-(1,3-benzothiazol-2-yl)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 28656150
2-[10-[(2-hydroxy-4-methoxyphenyl)methylideneamino]decyliminomethyl]-5-methoxyphenol
CID 136618032
2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 135817975
(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 38283573
2-[2-(4-bromophenyl)sulfanylethyliminomethyl]-4-methoxyphenol
CID 135596106

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)ethyliminomethyl]-4-methoxyphenol?
The IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)ethyliminomethyl]-4-methoxyphenol (CID 135818099) is 2-[2-(1,3-benzothiazol-2-yl)ethyliminomethyl]-4-methoxyphenol.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-yl)ethyliminomethyl]-4-methoxyphenol?
The canonical SMILES for 2-[2-(1,3-benzothiazol-2-yl)ethyliminomethyl]-4-methoxyphenol is COc1ccc(O)c(/C=N/CCc2nc3ccccc3s2)c1.
What is the InChIKey of 2-[2-(1,3-benzothiazol-2-yl)ethyliminomethyl]-4-methoxyphenol?
The InChIKey is UCPKNPMZGZGDDO-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-21-13-6-7-15(20)12(10-13)11-18-9-8-17-19-14-4-2-3-5-16(14)22-17/h2-7,10-11,20H,8-9H2,1H3/b18-11+.
What are the key properties of 2-[2-(1,3-benzothiazol-2-yl)ethyliminomethyl]-4-methoxyphenol?
2-[2-(1,3-benzothiazol-2-yl)ethyliminomethyl]-4-methoxyphenol has a molecular weight of 312.39 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzothiazol-2-yl)ethyliminomethyl]-4-methoxyphenol is sourced from PubChem (CID 135818099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).