N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine

C18H18BrN3O2S — CID 110510809

IUPACN-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
SMILESCCOc1cc(/C=N\Nc2nc3ccccc3s2)cc(Br)c1OCC
InChIInChI=1S/C18H18BrN3O2S/c1-3-23-15-10-12(9-13(19)17(15)24-4-2)11-20-22-18-21-14-7-5-6-8-16(14)25-18/h5-11H,3-4H2,1-2H3,(H,21,22)/b20-11-
InChIKeyLBGRZPBAUYVSED-JAIQZWGSSA-N
MW420.33 g/mol
LogP5.30
Rot. Bonds7

About N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine

N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine (PubChem CID 110510809) has the molecular formula C18H18BrN3O2S and a molecular weight of 420.33 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
PubChem CID110510809
Molecular FormulaC18H18BrN3O2S
Molecular Weight420.33 g/mol
Exact Mass419.03
IUPAC NameN-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
SMILESCCOc1cc(/C=N\Nc2nc3ccccc3s2)cc(Br)c1OCC
InChIInChI=1S/C18H18BrN3O2S/c1-3-23-15-10-12(9-13(19)17(15)24-4-2)11-20-22-18-21-14-7-5-6-8-16(14)25-18/h5-11H,3-4H2,1-2H3,(H,21,22)/b20-11-
InChIKeyLBGRZPBAUYVSED-JAIQZWGSSA-N
XLogP5.30
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.33
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 110510813
N-[(Z)-(3,4-diethoxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 110510799
N-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 126083223
N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 110514861
N-[(3-bromo-4-methylphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 3531137
N-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 126225136
N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4,5-dimethyl-1,3-thiazol-2-amine
CID 110533418
N-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3,4-dichloroaniline
CID 110840568
2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-ethoxyphenol
CID 135684528
N-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618411
N-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618778
N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 6054128

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine (CID 110510809) is N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine is CCOc1cc(/C=N\Nc2nc3ccccc3s2)cc(Br)c1OCC.
What is the InChIKey of N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine?
The InChIKey is LBGRZPBAUYVSED-JAIQZWGSSA-N. The full InChI is InChI=1S/C18H18BrN3O2S/c1-3-23-15-10-12(9-13(19)17(15)24-4-2)11-20-22-18-21-14-7-5-6-8-16(14)25-18/h5-11H,3-4H2,1-2H3,(H,21,22)/b20-11-.
What are the key properties of N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine?
N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine has a molecular weight of 420.33 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 110510809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).