4-bromo-2-[(5-methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]phenol

C14H10BrN3OS — CID 3337727

IUPAC4-bromo-2-[(5-methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]phenol
SMILESCc1ccc2nsnc2c1/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C14H10BrN3OS/c1-8-2-4-11-14(18-20-17-11)13(8)16-7-9-6-10(15)3-5-12(9)19/h2-7,19H,1H3/b16-7+
InChIKeyGZTFCRXJSMXUDT-FRKPEAEDSA-N
MW348.23 g/mol
LogP4.22
Rot. Bonds2

About 4-bromo-2-[(5-methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]phenol

4-bromo-2-[(5-methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]phenol (PubChem CID 3337727) has the molecular formula C14H10BrN3OS and a molecular weight of 348.23 g/mol. Its IUPAC name is 4-bromo-2-[(5-methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(5-methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]phenol
PubChem CID3337727
Molecular FormulaC14H10BrN3OS
Molecular Weight348.23 g/mol
Exact Mass346.97
IUPAC Name4-bromo-2-[(5-methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]phenol
SMILESCc1ccc2nsnc2c1/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C14H10BrN3OS/c1-8-2-4-11-14(18-20-17-11)13(8)16-7-9-6-10(15)3-5-12(9)19/h2-7,19H,1H3/b16-7+
InChIKeyGZTFCRXJSMXUDT-FRKPEAEDSA-N
XLogP4.22
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 54.22
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-(2H-benzotriazol-5-yliminomethyl)-4-bromophenol
CID 135445498
4-bromo-2-[(E)-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylidenehydrazinylidene]methyl]phenol
CID 136141528
2-[(2,1,3-Benzothiadiazol-4-ylimino)methyl]-4-bromophenol
CID 754338
2-(2,1,3-Benzothiadiazol-4-yliminomethyl)-5-methylphenol
CID 794146
2-(2,1,3-Benzothiadiazol-4-yliminomethyl)-4,6-dibromophenol
CID 1379171
2-[(2,1,3-Benzothiadiazol-4-ylimino)methyl]-4-methylphenol
CID 793990
2-[(2,1,3-Benzothiadiazol-4-ylimino)methyl]-4-bromo-6-nitrophenol
CID 135858427
4-Bromo-2-(2-phenyl-2H-benzotriazol-5-yliminomethyl)phenol
CID 555309
CID 136422165
CID 136422165
2-(2H-benzotriazol-5-yliminomethyl)-4,6-dibromophenol
CID 136612576
2-(2H-benzotriazol-5-yliminomethyl)-4-bromo-6-methylphenol
CID 137137057
2-[(5-Methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]-4-nitrophenol
CID 135812212

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(5-methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]phenol?
The IUPAC name of 4-bromo-2-[(5-methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]phenol (CID 3337727) is 4-bromo-2-[(5-methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]phenol.
What is the SMILES notation for 4-bromo-2-[(5-methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]phenol?
The canonical SMILES for 4-bromo-2-[(5-methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]phenol is Cc1ccc2nsnc2c1/N=C/c1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[(5-methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]phenol?
The InChIKey is GZTFCRXJSMXUDT-FRKPEAEDSA-N. The full InChI is InChI=1S/C14H10BrN3OS/c1-8-2-4-11-14(18-20-17-11)13(8)16-7-9-6-10(15)3-5-12(9)19/h2-7,19H,1H3/b16-7+.
What are the key properties of 4-bromo-2-[(5-methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]phenol?
4-bromo-2-[(5-methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]phenol has a molecular weight of 348.23 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(5-methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]phenol is sourced from PubChem (CID 3337727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).