2-[4-bromo-2-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetonitrile

C18H13BrN4OS — CID 168576917

IUPAC2-[4-bromo-2-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(Br)cc1C=NNc1nc(-c2ccccc2)cs1
InChIInChI=1S/C18H13BrN4OS/c19-15-6-7-17(24-9-8-20)14(10-15)11-21-23-18-22-16(12-25-18)13-4-2-1-3-5-13/h1-7,10-12H,9H2,(H,22,23)
InChIKeyJMQMTDKAZOJZIG-UHFFFAOYSA-N
MW413.30 g/mol
LogP4.92
Rot. Bonds6

About 2-[4-bromo-2-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetonitrile

2-[4-bromo-2-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetonitrile (PubChem CID 168576917) has the molecular formula C18H13BrN4OS and a molecular weight of 413.30 g/mol. Its IUPAC name is 2-[4-bromo-2-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-bromo-2-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetonitrile
PubChem CID168576917
Molecular FormulaC18H13BrN4OS
Molecular Weight413.30 g/mol
Exact Mass412.00
IUPAC Name2-[4-bromo-2-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(Br)cc1C=NNc1nc(-c2ccccc2)cs1
InChIInChI=1S/C18H13BrN4OS/c19-15-6-7-17(24-9-8-20)14(10-15)11-21-23-18-22-16(12-25-18)13-4-2-1-3-5-13/h1-7,10-12H,9H2,(H,22,23)
InChIKeyJMQMTDKAZOJZIG-UHFFFAOYSA-N
XLogP4.92
TPSA70.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.30
LogP ≤ 54.92
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

N-[[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578768
N-[[5-bromo-2-[2-(1,3-dioxolan-2-yl)ethoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578502
N-benzyl-2-[4-bromo-2-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetamide
CID 168578353
N-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578771
4-bromo-2-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 2845153
2-[4-bromo-2-[(phenylhydrazinylidene)methyl]phenoxy]acetonitrile
CID 169382164
N-[(4-bromo-2-methylphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578465
2-[4-bromo-2-[(Z)-[(4-bromophenyl)hydrazinylidene]methyl]phenoxy]acetonitrile
CID 51427306
N-[(3,5-dibromo-2-phenylmethoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578373
6-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-bromophenoxy]hexanenitrile
CID 168627423
N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine
CID 110531466
N-[(E)-(4-bromophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine;hydrobromide
CID 146050746

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-bromo-2-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetonitrile (CID 168576917) is 2-[4-bromo-2-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-bromo-2-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-bromo-2-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetonitrile is N#CCOc1ccc(Br)cc1C=NNc1nc(-c2ccccc2)cs1.
What is the InChIKey of 2-[4-bromo-2-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetonitrile?
The InChIKey is JMQMTDKAZOJZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN4OS/c19-15-6-7-17(24-9-8-20)14(10-15)11-21-23-18-22-16(12-25-18)13-4-2-1-3-5-13/h1-7,10-12H,9H2,(H,22,23).
What are the key properties of 2-[4-bromo-2-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetonitrile?
2-[4-bromo-2-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetonitrile has a molecular weight of 413.30 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 168576917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).