N-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine

C16H18BrN3O2S — CID 168618411

IUPACN-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
SMILESC=CCOc1c(Br)cc(C=NNc2nc(C)cs2)cc1OCC
InChIInChI=1S/C16H18BrN3O2S/c1-4-6-22-15-13(17)7-12(8-14(15)21-5-2)9-18-20-16-19-11(3)10-23-16/h4,7-10H,1,5-6H2,2-3H3,(H,19,20)
InChIKeyWGXNDAKRPADJDX-UHFFFAOYSA-N
MW396.31 g/mol
LogP4.62
Rot. Bonds8

About N-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine

N-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine (PubChem CID 168618411) has the molecular formula C16H18BrN3O2S and a molecular weight of 396.31 g/mol. Its IUPAC name is N-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
PubChem CID168618411
Molecular FormulaC16H18BrN3O2S
Molecular Weight396.31 g/mol
Exact Mass395.03
IUPAC NameN-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
SMILESC=CCOc1c(Br)cc(C=NNc2nc(C)cs2)cc1OCC
InChIInChI=1S/C16H18BrN3O2S/c1-4-6-22-15-13(17)7-12(8-14(15)21-5-2)9-18-20-16-19-11(3)10-23-16/h4,7-10H,1,5-6H2,2-3H3,(H,19,20)
InChIKeyWGXNDAKRPADJDX-UHFFFAOYSA-N
XLogP4.62
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618778
[2-bromo-6-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] acetate
CID 168618661
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618406
N-[(4-ethoxy-3,5-dimethylphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617223
N-[(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618221
N-[(2,3-dibromo-4,5-diethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618822
2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-bromo-6-ethoxyphenoxy]acetonitrile
CID 168627518
ethyl 2-[2-[2-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624040
[2,6-dibromo-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] acetate
CID 168618658
N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 110510809
N-[(Z)-(3,5-dimethoxy-4-propoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 110536776
2-[2-chloro-6-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]propanoic acid
CID 168618271

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine (CID 168618411) is N-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine is C=CCOc1c(Br)cc(C=NNc2nc(C)cs2)cc1OCC.
What is the InChIKey of N-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The InChIKey is WGXNDAKRPADJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O2S/c1-4-6-22-15-13(17)7-12(8-14(15)21-5-2)9-18-20-16-19-11(3)10-23-16/h4,7-10H,1,5-6H2,2-3H3,(H,19,20).
What are the key properties of N-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine?
N-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 396.31 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168618411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).