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

C18H16BrN3O2S — CID 135473241

IUPAC4-[(E)-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol
SMILESCCOc1cc(/C=N/Nc2nc(-c3ccc(Br)cc3)cs2)ccc1O
InChIInChI=1S/C18H16BrN3O2S/c1-2-24-17-9-12(3-8-16(17)23)10-20-22-18-21-15(11-25-18)13-4-6-14(19)7-5-13/h3-11,23H,2H2,1H3,(H,21,22)/b20-10+
InChIKeyULUNMGMQWCOKPQ-KEBDBYFISA-N
MW418.32 g/mol
LogP5.12
Rot. Bonds6

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

4-[(E)-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol (PubChem CID 135473241) has the molecular formula C18H16BrN3O2S and a molecular weight of 418.32 g/mol. Its IUPAC name is 4-[(E)-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol.

Molecular Properties

Compound Name4-[(E)-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol
PubChem CID135473241
Molecular FormulaC18H16BrN3O2S
Molecular Weight418.32 g/mol
Exact Mass417.01
IUPAC Name4-[(E)-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol
SMILESCCOc1cc(/C=N/Nc2nc(-c3ccc(Br)cc3)cs2)ccc1O
InChIInChI=1S/C18H16BrN3O2S/c1-2-24-17-9-12(3-8-16(17)23)10-20-22-18-21-15(11-25-18)13-4-6-14(19)7-5-13/h3-11,23H,2H2,1H3,(H,21,22)/b20-10+
InChIKeyULUNMGMQWCOKPQ-KEBDBYFISA-N
XLogP5.12
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.32
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 2845141
N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
CID 110531470
2-ethoxy-4-[[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 5231062
4-(4-bromophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 1184402
3-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide
CID 135607789
N-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168579187
5-bromo-2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 168577337
N-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
CID 27438623
4-[(Z)-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 135788950
N-[(4-ethoxy-3-methylphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577238
2-ethoxy-4-[[[4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 1400261
4-[(E)-[[4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol
CID 135585604

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol?
The IUPAC name of 4-[(E)-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol (CID 135473241) is 4-[(E)-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol.
What is the SMILES notation for 4-[(E)-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol?
The canonical SMILES for 4-[(E)-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol is CCOc1cc(/C=N/Nc2nc(-c3ccc(Br)cc3)cs2)ccc1O.
What is the InChIKey of 4-[(E)-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol?
The InChIKey is ULUNMGMQWCOKPQ-KEBDBYFISA-N. The full InChI is InChI=1S/C18H16BrN3O2S/c1-2-24-17-9-12(3-8-16(17)23)10-20-22-18-21-15(11-25-18)13-4-6-14(19)7-5-13/h3-11,23H,2H2,1H3,(H,21,22)/b20-10+.
What are the key properties of 4-[(E)-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol?
4-[(E)-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol has a molecular weight of 418.32 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol is sourced from PubChem (CID 135473241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).