4-bromo-2-[(E)-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)iminomethyl]phenol

C17H15BrN2O4S — CID 135607086

IUPAC4-bromo-2-[(E)-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)iminomethyl]phenol
SMILESCOc1cc2nc(/N=C/c3cc(Br)ccc3O)sc2c(OC)c1OC
InChIInChI=1S/C17H15BrN2O4S/c1-22-13-7-11-16(15(24-3)14(13)23-2)25-17(20-11)19-8-9-6-10(18)4-5-12(9)21/h4-8,21H,1-3H3/b19-8+
InChIKeyGCSLZWXWLFLSNX-UFWORHAWSA-N
MW423.29 g/mol
LogP4.54
Rot. Bonds5

About 4-bromo-2-[(E)-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)iminomethyl]phenol

4-bromo-2-[(E)-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)iminomethyl]phenol (PubChem CID 135607086) has the molecular formula C17H15BrN2O4S and a molecular weight of 423.29 g/mol. Its IUPAC name is 4-bromo-2-[(E)-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)iminomethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(E)-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)iminomethyl]phenol
PubChem CID135607086
Molecular FormulaC17H15BrN2O4S
Molecular Weight423.29 g/mol
Exact Mass421.99
IUPAC Name4-bromo-2-[(E)-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)iminomethyl]phenol
SMILESCOc1cc2nc(/N=C/c3cc(Br)ccc3O)sc2c(OC)c1OC
InChIInChI=1S/C17H15BrN2O4S/c1-22-13-7-11-16(15(24-3)14(13)23-2)25-17(20-11)19-8-9-6-10(18)4-5-12(9)21/h4-8,21H,1-3H3/b19-8+
InChIKeyGCSLZWXWLFLSNX-UFWORHAWSA-N
XLogP4.54
TPSA73.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.29
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-thiophen-2-yl-N-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)methanimine
CID 75608323
5-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
CID 135716914
4-bromo-2-[[4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-1,3-thiazol-2-yl]iminomethyl]phenol
CID 163817113
2-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]iminomethyl]-4-bromophenol
CID 135610237
2-[(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol
CID 5090745
2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4,5-dimethylphenol
CID 135633918
5,6,7-trimethoxy-1,3-benzothiazole-2-carboxamide
CID 622705
bis(4-bromo-2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol);nickel
CID 135539795
2-[(E)-(5,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]-4,5-dimethylphenol
CID 135928987
3,4-dibromo-6-methoxy-2-[(E)-(6-methyl-1,3-benzothiazol-2-yl)iminomethyl]phenol
CID 135411971
4-bromo-2-[(4-bromo-2-methylphenyl)iminomethyl]phenol
CID 135657405
2-ethoxy-4-[(E)-[2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]iminomethyl]phenol
CID 135505246

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(E)-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)iminomethyl]phenol?
The IUPAC name of 4-bromo-2-[(E)-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)iminomethyl]phenol (CID 135607086) is 4-bromo-2-[(E)-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)iminomethyl]phenol.
What is the SMILES notation for 4-bromo-2-[(E)-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)iminomethyl]phenol?
The canonical SMILES for 4-bromo-2-[(E)-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)iminomethyl]phenol is COc1cc2nc(/N=C/c3cc(Br)ccc3O)sc2c(OC)c1OC.
What is the InChIKey of 4-bromo-2-[(E)-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)iminomethyl]phenol?
The InChIKey is GCSLZWXWLFLSNX-UFWORHAWSA-N. The full InChI is InChI=1S/C17H15BrN2O4S/c1-22-13-7-11-16(15(24-3)14(13)23-2)25-17(20-11)19-8-9-6-10(18)4-5-12(9)21/h4-8,21H,1-3H3/b19-8+.
What are the key properties of 4-bromo-2-[(E)-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)iminomethyl]phenol?
4-bromo-2-[(E)-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)iminomethyl]phenol has a molecular weight of 423.29 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(E)-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)iminomethyl]phenol is sourced from PubChem (CID 135607086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).