2-(1,3-benzothiazol-2-yl)-4-[(3-bromo-4-methoxyphenyl)methylideneamino]phenol

C21H15BrN2O2S — CID 4077405

IUPAC2-(1,3-benzothiazol-2-yl)-4-[(3-bromo-4-methoxyphenyl)methylideneamino]phenol
SMILESCOc1ccc(/C=N/c2ccc(O)c(-c3nc4ccccc4s3)c2)cc1Br
InChIInChI=1S/C21H15BrN2O2S/c1-26-19-9-6-13(10-16(19)22)12-23-14-7-8-18(25)15(11-14)21-24-17-4-2-3-5-20(17)27-21/h2-12,25H,1H3/b23-12+
InChIKeyXPUJOBRGAJEGEO-FSJBWODESA-N
MW439.33 g/mol
LogP6.19
Rot. Bonds4

About 2-(1,3-benzothiazol-2-yl)-4-[(3-bromo-4-methoxyphenyl)methylideneamino]phenol

2-(1,3-benzothiazol-2-yl)-4-[(3-bromo-4-methoxyphenyl)methylideneamino]phenol (PubChem CID 4077405) has the molecular formula C21H15BrN2O2S and a molecular weight of 439.33 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-[(3-bromo-4-methoxyphenyl)methylideneamino]phenol.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-4-[(3-bromo-4-methoxyphenyl)methylideneamino]phenol
PubChem CID4077405
Molecular FormulaC21H15BrN2O2S
Molecular Weight439.33 g/mol
Exact Mass438.00
IUPAC Name2-(1,3-benzothiazol-2-yl)-4-[(3-bromo-4-methoxyphenyl)methylideneamino]phenol
SMILESCOc1ccc(/C=N/c2ccc(O)c(-c3nc4ccccc4s3)c2)cc1Br
InChIInChI=1S/C21H15BrN2O2S/c1-26-19-9-6-13(10-16(19)22)12-23-14-7-8-18(25)15(11-14)21-24-17-4-2-3-5-20(17)27-21/h2-12,25H,1H3/b23-12+
InChIKeyXPUJOBRGAJEGEO-FSJBWODESA-N
XLogP6.19
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.33
LogP ≤ 56.19
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-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]iminomethyl]-4,6-dibromophenol
CID 4029945
2-(1,3-benzothiazol-2-yl)-4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenol
CID 614800
2-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-phenylphenol
CID 3095792
(3-bromophenyl) 4-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]benzoate
CID 3096174
2-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]iminomethyl]phenol
CID 3674145
3-(1,3-benzothiazol-2-yl)-4-methoxybenzaldehyde
CID 163198854
2-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-bromo-4-chloro-3,5-dimethylphenol
CID 4035583
5-(1,3-benzothiazol-2-yl)-2-methoxyphenol
CID 161368549
4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methoxyphenol
CID 135576406
2-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-iodophenol
CID 5074919
4-(1,3-benzothiazol-2-yl)-2-[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol
CID 135767121
2-bromo-4-[(E)-[5-(2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-6-methoxyphenol
CID 135503909

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[(3-bromo-4-methoxyphenyl)methylideneamino]phenol?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[(3-bromo-4-methoxyphenyl)methylideneamino]phenol (CID 4077405) is 2-(1,3-benzothiazol-2-yl)-4-[(3-bromo-4-methoxyphenyl)methylideneamino]phenol.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4-[(3-bromo-4-methoxyphenyl)methylideneamino]phenol?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-[(3-bromo-4-methoxyphenyl)methylideneamino]phenol is COc1ccc(/C=N/c2ccc(O)c(-c3nc4ccccc4s3)c2)cc1Br.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4-[(3-bromo-4-methoxyphenyl)methylideneamino]phenol?
The InChIKey is XPUJOBRGAJEGEO-FSJBWODESA-N. The full InChI is InChI=1S/C21H15BrN2O2S/c1-26-19-9-6-13(10-16(19)22)12-23-14-7-8-18(25)15(11-14)21-24-17-4-2-3-5-20(17)27-21/h2-12,25H,1H3/b23-12+.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-4-[(3-bromo-4-methoxyphenyl)methylideneamino]phenol?
2-(1,3-benzothiazol-2-yl)-4-[(3-bromo-4-methoxyphenyl)methylideneamino]phenol has a molecular weight of 439.33 g/mol, XLogP of 6.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-4-[(3-bromo-4-methoxyphenyl)methylideneamino]phenol is sourced from PubChem (CID 4077405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).