2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-bromo-6-ethoxyphenoxy]acetonitrile

C14H14BrN5O2S — CID 168627518

IUPAC2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-bromo-6-ethoxyphenoxy]acetonitrile
SMILESCCOc1cc(C=NNc2nc(N)cs2)cc(Br)c1OCC#N
InChIInChI=1S/C14H14BrN5O2S/c1-2-21-11-6-9(5-10(15)13(11)22-4-3-16)7-18-20-14-19-12(17)8-23-14/h5-8H,2,4,17H2,1H3,(H,19,20)
InChIKeyLEDOBGCHIUZAJE-UHFFFAOYSA-N
MW396.27 g/mol
LogP3.23
Rot. Bonds7

About 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-bromo-6-ethoxyphenoxy]acetonitrile

2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-bromo-6-ethoxyphenoxy]acetonitrile (PubChem CID 168627518) has the molecular formula C14H14BrN5O2S and a molecular weight of 396.27 g/mol. Its IUPAC name is 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-bromo-6-ethoxyphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-bromo-6-ethoxyphenoxy]acetonitrile
PubChem CID168627518
Molecular FormulaC14H14BrN5O2S
Molecular Weight396.27 g/mol
Exact Mass395.01
IUPAC Name2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-bromo-6-ethoxyphenoxy]acetonitrile
SMILESCCOc1cc(C=NNc2nc(N)cs2)cc(Br)c1OCC#N
InChIInChI=1S/C14H14BrN5O2S/c1-2-21-11-6-9(5-10(15)13(11)22-4-3-16)7-18-20-14-19-12(17)8-23-14/h5-8H,2,4,17H2,1H3,(H,19,20)
InChIKeyLEDOBGCHIUZAJE-UHFFFAOYSA-N
XLogP3.23
TPSA105.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-bromo-6-ethoxyphenoxy]acetonitrile with MolForge

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Related Compounds

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
2-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627564
2-N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627506
2-N-[(2,3-dibromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627558
[2-bromo-6-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] acetate
CID 168618661
2-N-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627563
2-[[3-bromo-4-(cyanomethoxy)-5-ethoxyphenyl]methylideneamino]guanidine
CID 168592088
4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-ethoxy-6-prop-2-enylphenol
CID 168626655
ethyl 2-[2-[2-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624566
2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-bromo-6-ethoxyphenol
CID 168626937
2-N-[[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627055

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-bromo-6-ethoxyphenoxy]acetonitrile?
The IUPAC name of 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-bromo-6-ethoxyphenoxy]acetonitrile (CID 168627518) is 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-bromo-6-ethoxyphenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-bromo-6-ethoxyphenoxy]acetonitrile?
The canonical SMILES for 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-bromo-6-ethoxyphenoxy]acetonitrile is CCOc1cc(C=NNc2nc(N)cs2)cc(Br)c1OCC#N.
What is the InChIKey of 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-bromo-6-ethoxyphenoxy]acetonitrile?
The InChIKey is LEDOBGCHIUZAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN5O2S/c1-2-21-11-6-9(5-10(15)13(11)22-4-3-16)7-18-20-14-19-12(17)8-23-14/h5-8H,2,4,17H2,1H3,(H,19,20).
What are the key properties of 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-bromo-6-ethoxyphenoxy]acetonitrile?
2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-bromo-6-ethoxyphenoxy]acetonitrile has a molecular weight of 396.27 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-bromo-6-ethoxyphenoxy]acetonitrile is sourced from PubChem (CID 168627518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).