[2,6-dibromo-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] acetate

C13H11Br2N3O2S — CID 168618658

IUPAC[2,6-dibromo-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1c(Br)cc(C=NNc2nc(C)cs2)cc1Br
InChIInChI=1S/C13H11Br2N3O2S/c1-7-6-21-13(17-7)18-16-5-9-3-10(14)12(11(15)4-9)20-8(2)19/h3-6H,1-2H3,(H,17,18)
InChIKeyLKASTTSCSPIXNK-UHFFFAOYSA-N
MW433.13 g/mol
LogP4.35
Rot. Bonds4

About [2,6-dibromo-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] acetate

[2,6-dibromo-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] acetate (PubChem CID 168618658) has the molecular formula C13H11Br2N3O2S and a molecular weight of 433.13 g/mol. Its IUPAC name is [2,6-dibromo-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[2,6-dibromo-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] acetate
PubChem CID168618658
Molecular FormulaC13H11Br2N3O2S
Molecular Weight433.13 g/mol
Exact Mass430.89
IUPAC Name[2,6-dibromo-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1c(Br)cc(C=NNc2nc(C)cs2)cc1Br
InChIInChI=1S/C13H11Br2N3O2S/c1-7-6-21-13(17-7)18-16-5-9-3-10(14)12(11(15)4-9)20-8(2)19/h3-6H,1-2H3,(H,17,18)
InChIKeyLKASTTSCSPIXNK-UHFFFAOYSA-N
XLogP4.35
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.13
LogP ≤ 54.35
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-bromo-6-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] acetate
CID 168618661
[2-methoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] acetate
CID 168616854
2-bromo-4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 136822257
N-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618411
ethyl 2-[2-[2-[(4-acetyloxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623731
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618406
N-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618778
N-[(4-ethoxy-3,5-dimethylphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617223
N-[(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619527
[4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 126063760
N-[(4-fluoro-3,5-dimethylphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618351
2,4-dibromo-6-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 2791064

Frequently Asked Questions

What is the IUPAC name of [2,6-dibromo-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] acetate?
The IUPAC name of [2,6-dibromo-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] acetate (CID 168618658) is [2,6-dibromo-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] acetate.
What is the SMILES notation for [2,6-dibromo-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] acetate?
The canonical SMILES for [2,6-dibromo-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] acetate is CC(=O)Oc1c(Br)cc(C=NNc2nc(C)cs2)cc1Br.
What is the InChIKey of [2,6-dibromo-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] acetate?
The InChIKey is LKASTTSCSPIXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2N3O2S/c1-7-6-21-13(17-7)18-16-5-9-3-10(14)12(11(15)4-9)20-8(2)19/h3-6H,1-2H3,(H,17,18).
What are the key properties of [2,6-dibromo-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] acetate?
[2,6-dibromo-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] acetate has a molecular weight of 433.13 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dibromo-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] acetate is sourced from PubChem (CID 168618658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).