N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-thiophen-2-ylacetamide

C21H19BrN2O3S — CID 126204429

IUPACN-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-thiophen-2-ylacetamide
SMILESCOc1cc(/C=N\NC(=O)Cc2cccs2)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C21H19BrN2O3S/c1-26-20-11-16(13-23-24-21(25)12-18-3-2-10-28-18)6-9-19(20)27-14-15-4-7-17(22)8-5-15/h2-11,13H,12,14H2,1H3,(H,24,25)/b23-13-
InChIKeyZQPULIQNVUUSKS-QRVIBDJDSA-N
MW459.37 g/mol
LogP4.79
Rot. Bonds8

About N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-thiophen-2-ylacetamide

N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-thiophen-2-ylacetamide (PubChem CID 126204429) has the molecular formula C21H19BrN2O3S and a molecular weight of 459.37 g/mol. Its IUPAC name is N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-thiophen-2-ylacetamide
PubChem CID126204429
Molecular FormulaC21H19BrN2O3S
Molecular Weight459.37 g/mol
Exact Mass458.03
IUPAC NameN-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-thiophen-2-ylacetamide
SMILESCOc1cc(/C=N\NC(=O)Cc2cccs2)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C21H19BrN2O3S/c1-26-20-11-16(13-23-24-21(25)12-18-3-2-10-28-18)6-9-19(20)27-14-15-4-7-17(22)8-5-15/h2-11,13H,12,14H2,1H3,(H,24,25)/b23-13-
InChIKeyZQPULIQNVUUSKS-QRVIBDJDSA-N
XLogP4.79
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.37
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(4-bromophenyl)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 19061546
N-[(Z)-[3-methoxy-4-(2-methoxyethoxy)phenyl]methylideneamino]-2-thiophen-2-ylacetamide
CID 126213621
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133145339
2-(4-bromoanilino)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 126370173
[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
CID 4508535
N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 135905133
N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-thiophen-2-ylacetamide
CID 126212779
N-[(Z)-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylideneamino]-2-thiophen-2-ylacetamide
CID 126209978
2-[4-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 19061536
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126325475
N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-2-(4-bromophenyl)acetamide
CID 5431292
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]furan-2-carboxamide
CID 21370277

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-thiophen-2-ylacetamide (CID 126204429) is N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-thiophen-2-ylacetamide is COc1cc(/C=N\NC(=O)Cc2cccs2)ccc1OCc1ccc(Br)cc1.
What is the InChIKey of N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-thiophen-2-ylacetamide?
The InChIKey is ZQPULIQNVUUSKS-QRVIBDJDSA-N. The full InChI is InChI=1S/C21H19BrN2O3S/c1-26-20-11-16(13-23-24-21(25)12-18-3-2-10-28-18)6-9-19(20)27-14-15-4-7-17(22)8-5-15/h2-11,13H,12,14H2,1H3,(H,24,25)/b23-13-.
What are the key properties of N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-thiophen-2-ylacetamide?
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-thiophen-2-ylacetamide has a molecular weight of 459.37 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 126204429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).