2-[2-bromo-6-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]-N-cyclohexylacetamide

C25H27BrN4O3S — CID 168578265

IUPAC2-[2-bromo-6-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]-N-cyclohexylacetamide
SMILESCOc1cc(C=NNc2nc(-c3ccccc3)cs2)cc(Br)c1OCC(=O)NC1CCCCC1
InChIInChI=1S/C25H27BrN4O3S/c1-32-22-13-17(14-27-30-25-29-21(16-34-25)18-8-4-2-5-9-18)12-20(26)24(22)33-15-23(31)28-19-10-6-3-7-11-19/h2,4-5,8-9,12-14,16,19H,3,6-7,10-11,15H2,1H3,(H,28,31)(H,29,30)
InChIKeyQHGFKENSSUEMMG-UHFFFAOYSA-N
MW543.49 g/mol
LogP5.85
Rot. Bonds9

About 2-[2-bromo-6-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]-N-cyclohexylacetamide

2-[2-bromo-6-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]-N-cyclohexylacetamide (PubChem CID 168578265) has the molecular formula C25H27BrN4O3S and a molecular weight of 543.49 g/mol. Its IUPAC name is 2-[2-bromo-6-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[2-bromo-6-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]-N-cyclohexylacetamide
PubChem CID168578265
Molecular FormulaC25H27BrN4O3S
Molecular Weight543.49 g/mol
Exact Mass542.10
IUPAC Name2-[2-bromo-6-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]-N-cyclohexylacetamide
SMILESCOc1cc(C=NNc2nc(-c3ccccc3)cs2)cc(Br)c1OCC(=O)NC1CCCCC1
InChIInChI=1S/C25H27BrN4O3S/c1-32-22-13-17(14-27-30-25-29-21(16-34-25)18-8-4-2-5-9-18)12-20(26)24(22)33-15-23(31)28-19-10-6-3-7-11-19/h2,4-5,8-9,12-14,16,19H,3,6-7,10-11,15H2,1H3,(H,28,31)(H,29,30)
InChIKeyQHGFKENSSUEMMG-UHFFFAOYSA-N
XLogP5.85
TPSA84.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.49
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

ethyl 2-[2-bromo-6-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate
CID 168578462
2-[2-bromo-4-[(carbamoylhydrazinylidene)methyl]-6-methoxyphenoxy]-N-cyclohexylacetamide
CID 168533387
N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 110530024
ethyl 2-[2-[2-[[4-[2-(cyclohexylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624723
2-[2-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 168579493
3-methoxy-5-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzene-1,2-diol
CID 135571881
methyl 5-[[2,6-dimethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylate
CID 168576697
N-(2-chlorophenyl)-2-[2-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetamide
CID 168579384
N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578469
N-[(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578842
N-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 110532534
N-[[4-(3-bromopropoxy)-3-methoxyphenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578617

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]-N-cyclohexylacetamide?
The IUPAC name of 2-[2-bromo-6-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]-N-cyclohexylacetamide (CID 168578265) is 2-[2-bromo-6-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[2-bromo-6-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]-N-cyclohexylacetamide?
The canonical SMILES for 2-[2-bromo-6-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]-N-cyclohexylacetamide is COc1cc(C=NNc2nc(-c3ccccc3)cs2)cc(Br)c1OCC(=O)NC1CCCCC1.
What is the InChIKey of 2-[2-bromo-6-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]-N-cyclohexylacetamide?
The InChIKey is QHGFKENSSUEMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN4O3S/c1-32-22-13-17(14-27-30-25-29-21(16-34-25)18-8-4-2-5-9-18)12-20(26)24(22)33-15-23(31)28-19-10-6-3-7-11-19/h2,4-5,8-9,12-14,16,19H,3,6-7,10-11,15H2,1H3,(H,28,31)(H,29,30).
What are the key properties of 2-[2-bromo-6-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]-N-cyclohexylacetamide?
2-[2-bromo-6-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]-N-cyclohexylacetamide has a molecular weight of 543.49 g/mol, XLogP of 5.85, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]-N-cyclohexylacetamide is sourced from PubChem (CID 168578265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).