N-[(3-bromo-4-methylphenyl)methylideneamino]-1,3-benzothiazol-2-amine

C15H12BrN3S — CID 3531137

IUPACN-[(3-bromo-4-methylphenyl)methylideneamino]-1,3-benzothiazol-2-amine
SMILESCc1ccc(C=NNc2nc3ccccc3s2)cc1Br
InChIInChI=1S/C15H12BrN3S/c1-10-6-7-11(8-12(10)16)9-17-19-15-18-13-4-2-3-5-14(13)20-15/h2-9H,1H3,(H,18,19)
InChIKeyYJRUJZKNZCGYBB-UHFFFAOYSA-N
MW346.25 g/mol
LogP4.81
Rot. Bonds3

About N-[(3-bromo-4-methylphenyl)methylideneamino]-1,3-benzothiazol-2-amine

N-[(3-bromo-4-methylphenyl)methylideneamino]-1,3-benzothiazol-2-amine (PubChem CID 3531137) has the molecular formula C15H12BrN3S and a molecular weight of 346.25 g/mol. Its IUPAC name is N-[(3-bromo-4-methylphenyl)methylideneamino]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-methylphenyl)methylideneamino]-1,3-benzothiazol-2-amine
PubChem CID3531137
Molecular FormulaC15H12BrN3S
Molecular Weight346.25 g/mol
Exact Mass344.99
IUPAC NameN-[(3-bromo-4-methylphenyl)methylideneamino]-1,3-benzothiazol-2-amine
SMILESCc1ccc(C=NNc2nc3ccccc3s2)cc1Br
InChIInChI=1S/C15H12BrN3S/c1-10-6-7-11(8-12(10)16)9-17-19-15-18-13-4-2-3-5-14(13)20-15/h2-9H,1H3,(H,18,19)
InChIKeyYJRUJZKNZCGYBB-UHFFFAOYSA-N
XLogP4.81
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(3-bromo-4-methylphenyl)methylideneamino]-1,3-benzothiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 110510813
N-[(2-bromophenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 4649808
N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 9017119
N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 110510809
4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methoxyphenol
CID 135576406
N-[(E)-pyridin-4-ylmethylideneamino]-1,3-benzothiazol-2-amine
CID 6436791
N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-1,3-benzothiazol-2-amine
CID 40650984
N-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 3963202
4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzonitrile
CID 5099485
4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dibromobenzene-1,3-diol
CID 2848685
N-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 110510775
4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzoic acid
CID 3146680

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methylphenyl)methylideneamino]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(3-bromo-4-methylphenyl)methylideneamino]-1,3-benzothiazol-2-amine (CID 3531137) is N-[(3-bromo-4-methylphenyl)methylideneamino]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(3-bromo-4-methylphenyl)methylideneamino]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(3-bromo-4-methylphenyl)methylideneamino]-1,3-benzothiazol-2-amine is Cc1ccc(C=NNc2nc3ccccc3s2)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methylphenyl)methylideneamino]-1,3-benzothiazol-2-amine?
The InChIKey is YJRUJZKNZCGYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3S/c1-10-6-7-11(8-12(10)16)9-17-19-15-18-13-4-2-3-5-14(13)20-15/h2-9H,1H3,(H,18,19).
What are the key properties of N-[(3-bromo-4-methylphenyl)methylideneamino]-1,3-benzothiazol-2-amine?
N-[(3-bromo-4-methylphenyl)methylideneamino]-1,3-benzothiazol-2-amine has a molecular weight of 346.25 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methylphenyl)methylideneamino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 3531137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).