methyl 4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate

C18H14BrN3O2S — CID 2873135

IUPACmethyl 4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=NNc2nc(-c3ccc(Br)cc3)cs2)cc1
InChIInChI=1S/C18H14BrN3O2S/c1-24-17(23)14-4-2-12(3-5-14)10-20-22-18-21-16(11-25-18)13-6-8-15(19)9-7-13/h2-11H,1H3,(H,21,22)
InChIKeyZAKFSXMGAWLYQL-UHFFFAOYSA-N
MW416.30 g/mol
LogP4.81
Rot. Bonds5

About methyl 4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate

methyl 4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate (PubChem CID 2873135) has the molecular formula C18H14BrN3O2S and a molecular weight of 416.30 g/mol. Its IUPAC name is methyl 4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate
PubChem CID2873135
Molecular FormulaC18H14BrN3O2S
Molecular Weight416.30 g/mol
Exact Mass415.00
IUPAC Namemethyl 4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=NNc2nc(-c3ccc(Br)cc3)cs2)cc1
InChIInChI=1S/C18H14BrN3O2S/c1-24-17(23)14-4-2-12(3-5-14)10-20-22-18-21-16(11-25-18)13-6-8-15(19)9-7-13/h2-11H,1H3,(H,21,22)
InChIKeyZAKFSXMGAWLYQL-UHFFFAOYSA-N
XLogP4.81
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.30
LogP ≤ 54.81
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'}

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Related Compounds

[4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3867217
methyl 4-[2-[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]ethoxy]benzoate
CID 168577769
4-(4-bromophenyl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 22308276
[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 73384910
4-(4-bromophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 1184402
N-[(4-bromophenyl)methylideneamino]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine
CID 75195114
N-[(E)-(4-bromophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine;hydrobromide
CID 146050746
[4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 126063760
N-[(Z)-(4-bromophenyl)methylideneamino]-4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine
CID 110533321
4-(4-bromophenyl)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-1,3-thiazol-2-amine
CID 40816768
[4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 3892519
4-(4-bromophenyl)-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine
CID 124529739

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate?
The IUPAC name of methyl 4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate (CID 2873135) is methyl 4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate is COC(=O)c1ccc(C=NNc2nc(-c3ccc(Br)cc3)cs2)cc1.
What is the InChIKey of methyl 4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate?
The InChIKey is ZAKFSXMGAWLYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O2S/c1-24-17(23)14-4-2-12(3-5-14)10-20-22-18-21-16(11-25-18)13-6-8-15(19)9-7-13/h2-11H,1H3,(H,21,22).
What are the key properties of methyl 4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate?
methyl 4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate has a molecular weight of 416.30 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 2873135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).