2-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]iminomethyl]-6-methoxyphenol

C22H18N2O2S — CID 135596049

IUPAC2-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]iminomethyl]-6-methoxyphenol
SMILESCOc1cccc(/C=N/c2ccc(Cc3nc4ccccc4s3)cc2)c1O
InChIInChI=1S/C22H18N2O2S/c1-26-19-7-4-5-16(22(19)25)14-23-17-11-9-15(10-12-17)13-21-24-18-6-2-3-8-20(18)27-21/h2-12,14,25H,13H2,1H3/b23-14+
InChIKeyMJXUKHRYXXWAPQ-OEAKJJBVSA-N
MW374.47 g/mol
LogP5.35
Rot. Bonds5

About 2-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]iminomethyl]-6-methoxyphenol

2-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]iminomethyl]-6-methoxyphenol (PubChem CID 135596049) has the molecular formula C22H18N2O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is 2-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]iminomethyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]iminomethyl]-6-methoxyphenol
PubChem CID135596049
Molecular FormulaC22H18N2O2S
Molecular Weight374.47 g/mol
Exact Mass374.11
IUPAC Name2-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]iminomethyl]-6-methoxyphenol
SMILESCOc1cccc(/C=N/c2ccc(Cc3nc4ccccc4s3)cc2)c1O
InChIInChI=1S/C22H18N2O2S/c1-26-19-7-4-5-16(22(19)25)14-23-17-11-9-15(10-12-17)13-21-24-18-6-2-3-8-20(18)27-21/h2-12,14,25H,13H2,1H3/b23-14+
InChIKeyMJXUKHRYXXWAPQ-OEAKJJBVSA-N
XLogP5.35
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.47
LogP ≤ 55.35
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-methoxy-6-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)iminomethyl]phenol
CID 135758653
2-methoxy-6-[[4-(4-methoxyanilino)phenyl]iminomethyl]phenol
CID 135774276
2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-ethoxyphenol
CID 135684528
2-[(3,5-difluorophenyl)iminomethyl]-6-methoxyphenol
CID 135657433
2-methoxy-6-[[4-(trifluoromethoxy)phenyl]iminomethyl]phenol
CID 771801
2-[[4-[4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]-6-methylphenol
CID 137256616
4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]benzenesulfonamide
CID 3272383
4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2,6-diphenylphenol
CID 136702059
2-methoxy-6-[(4-morpholin-4-ylphenyl)iminomethyl]phenol
CID 785168
2-[(E)-[(E)-(2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]methyl]-6-methoxyphenol
CID 135473163
2-[[1-[2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]naphthalen-1-yl]naphthalen-2-yl]iminomethyl]-6-methoxyphenol
CID 135858781
2-[[4-(4-benzylpiperazin-1-yl)phenyl]iminomethyl]-6-methoxyphenol
CID 135855141

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]iminomethyl]-6-methoxyphenol?
The IUPAC name of 2-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]iminomethyl]-6-methoxyphenol (CID 135596049) is 2-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]iminomethyl]-6-methoxyphenol.
What is the SMILES notation for 2-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]iminomethyl]-6-methoxyphenol?
The canonical SMILES for 2-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]iminomethyl]-6-methoxyphenol is COc1cccc(/C=N/c2ccc(Cc3nc4ccccc4s3)cc2)c1O.
What is the InChIKey of 2-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]iminomethyl]-6-methoxyphenol?
The InChIKey is MJXUKHRYXXWAPQ-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H18N2O2S/c1-26-19-7-4-5-16(22(19)25)14-23-17-11-9-15(10-12-17)13-21-24-18-6-2-3-8-20(18)27-21/h2-12,14,25H,13H2,1H3/b23-14+.
What are the key properties of 2-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]iminomethyl]-6-methoxyphenol?
2-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]iminomethyl]-6-methoxyphenol has a molecular weight of 374.47 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]iminomethyl]-6-methoxyphenol is sourced from PubChem (CID 135596049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).