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

C16H14BrN3OS — CID 110510813

IUPACN-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
SMILESCCOc1ccc(/C=N\Nc2nc3ccccc3s2)cc1Br
InChIInChI=1S/C16H14BrN3OS/c1-2-21-14-8-7-11(9-12(14)17)10-18-20-16-19-13-5-3-4-6-15(13)22-16/h3-10H,2H2,1H3,(H,19,20)/b18-10-
InChIKeyDXXSRQKDSCPWJI-ZDLGFXPLSA-N
MW376.28 g/mol
LogP4.90
Rot. Bonds5

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

N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine (PubChem CID 110510813) has the molecular formula C16H14BrN3OS and a molecular weight of 376.28 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
PubChem CID110510813
Molecular FormulaC16H14BrN3OS
Molecular Weight376.28 g/mol
Exact Mass375.00
IUPAC NameN-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
SMILESCCOc1ccc(/C=N\Nc2nc3ccccc3s2)cc1Br
InChIInChI=1S/C16H14BrN3OS/c1-2-21-14-8-7-11(9-12(14)17)10-18-20-16-19-13-5-3-4-6-15(13)22-16/h3-10H,2H2,1H3,(H,19,20)/b18-10-
InChIKeyDXXSRQKDSCPWJI-ZDLGFXPLSA-N
XLogP4.90
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-4,5-diethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 110510809
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-methoxy-4-nonoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 110510761
N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 3117869
2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-ethoxyphenol
CID 135684528
N-[(Z)-(3,4-diethoxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 110510799
N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
CID 110531470
4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methoxyphenol
CID 135576406
N-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 110510775
[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate
CID 35581452
ethyl 2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate
CID 6062885

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine (CID 110510813) is N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine is CCOc1ccc(/C=N\Nc2nc3ccccc3s2)cc1Br.
What is the InChIKey of N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine?
The InChIKey is DXXSRQKDSCPWJI-ZDLGFXPLSA-N. The full InChI is InChI=1S/C16H14BrN3OS/c1-2-21-14-8-7-11(9-12(14)17)10-18-20-16-19-13-5-3-4-6-15(13)22-16/h3-10H,2H2,1H3,(H,19,20)/b18-10-.
What are the key properties of N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine?
N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine has a molecular weight of 376.28 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 110510813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).