N-[(2-bromophenyl)methylideneamino]-1,3-benzothiazol-2-amine

C14H10BrN3S — CID 4649808

IUPACN-[(2-bromophenyl)methylideneamino]-1,3-benzothiazol-2-amine
SMILESBrc1ccccc1C=NNc1nc2ccccc2s1
InChIInChI=1S/C14H10BrN3S/c15-11-6-2-1-5-10(11)9-16-18-14-17-12-7-3-4-8-13(12)19-14/h1-9H,(H,17,18)
InChIKeyKVRAAGIWSHOUFZ-UHFFFAOYSA-N
MW332.23 g/mol
LogP4.50
Rot. Bonds3

About N-[(2-bromophenyl)methylideneamino]-1,3-benzothiazol-2-amine

N-[(2-bromophenyl)methylideneamino]-1,3-benzothiazol-2-amine (PubChem CID 4649808) has the molecular formula C14H10BrN3S and a molecular weight of 332.23 g/mol. Its IUPAC name is N-[(2-bromophenyl)methylideneamino]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(2-bromophenyl)methylideneamino]-1,3-benzothiazol-2-amine
PubChem CID4649808
Molecular FormulaC14H10BrN3S
Molecular Weight332.23 g/mol
Exact Mass330.98
IUPAC NameN-[(2-bromophenyl)methylideneamino]-1,3-benzothiazol-2-amine
SMILESBrc1ccccc1C=NNc1nc2ccccc2s1
InChIInChI=1S/C14H10BrN3S/c15-11-6-2-1-5-10(11)9-16-18-14-17-12-7-3-4-8-13(12)19-14/h1-9H,(H,17,18)
InChIKeyKVRAAGIWSHOUFZ-UHFFFAOYSA-N
XLogP4.50
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 54.50
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'}

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Related Compounds

bis(2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol);cadmium
CID 135466896
4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dibromobenzene-1,3-diol
CID 2848685
N-[(3-bromo-4-methylphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 3531137
2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzene-1,4-diol
CID 136601880
N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 9017119
4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dichlorobenzene-1,3-diol
CID 136787260
N-[(E)-pyridin-4-ylmethylideneamino]-1,3-benzothiazol-2-amine
CID 6436791
2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-ethoxyphenol
CID 135684528
2-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-prop-2-enylphenol
CID 2863759
2-[2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate
CID 7997533
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine
CID 126070669
N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 110510813

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methylideneamino]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(2-bromophenyl)methylideneamino]-1,3-benzothiazol-2-amine (CID 4649808) is N-[(2-bromophenyl)methylideneamino]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(2-bromophenyl)methylideneamino]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(2-bromophenyl)methylideneamino]-1,3-benzothiazol-2-amine is Brc1ccccc1C=NNc1nc2ccccc2s1.
What is the InChIKey of N-[(2-bromophenyl)methylideneamino]-1,3-benzothiazol-2-amine?
The InChIKey is KVRAAGIWSHOUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3S/c15-11-6-2-1-5-10(11)9-16-18-14-17-12-7-3-4-8-13(12)19-14/h1-9H,(H,17,18).
What are the key properties of N-[(2-bromophenyl)methylideneamino]-1,3-benzothiazol-2-amine?
N-[(2-bromophenyl)methylideneamino]-1,3-benzothiazol-2-amine has a molecular weight of 332.23 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methylideneamino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 4649808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).