2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide

C20H23BrN2O3S — CID 5441019

IUPAC2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide
SMILESCCOc1ccc(/C=N\NC(=O)CSCc2ccccc2Br)cc1OCC
InChIInChI=1S/C20H23BrN2O3S/c1-3-25-18-10-9-15(11-19(18)26-4-2)12-22-23-20(24)14-27-13-16-7-5-6-8-17(16)21/h5-12H,3-4,13-14H2,1-2H3,(H,23,24)/b22-12-
InChIKeyZTEAVEYWTCFKLP-UUYOSTAYSA-N
MW451.39 g/mol
LogP4.63
Rot. Bonds10

About 2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide

2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide (PubChem CID 5441019) has the molecular formula C20H23BrN2O3S and a molecular weight of 451.39 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide
PubChem CID5441019
Molecular FormulaC20H23BrN2O3S
Molecular Weight451.39 g/mol
Exact Mass450.06
IUPAC Name2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide
SMILESCCOc1ccc(/C=N\NC(=O)CSCc2ccccc2Br)cc1OCC
InChIInChI=1S/C20H23BrN2O3S/c1-3-25-18-10-9-15(11-19(18)26-4-2)12-22-23-20(24)14-27-13-16-7-5-6-8-17(16)21/h5-12H,3-4,13-14H2,1-2H3,(H,23,24)/b22-12-
InChIKeyZTEAVEYWTCFKLP-UUYOSTAYSA-N
XLogP4.63
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 54.63
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-[(2-bromophenyl)methylsulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 1000267
[4-[(E)-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 6876875
2-[(2-bromophenyl)methylsulfanyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 1237915
2-(2-bromophenoxy)-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 19189983
2-(4-bromo-2-ethylphenoxy)-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]acetamide
CID 19208379
N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide
CID 126125307
2-(2-bromo-N-methylsulfonylanilino)-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide
CID 92661124
N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylacetamide
CID 5429358
2-(4-bromonaphthalen-1-yl)-N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 6161024
N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide
CID 137130995
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 19165701
N-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-phenylacetamide
CID 3983717

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide (CID 5441019) is 2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide is CCOc1ccc(/C=N\NC(=O)CSCc2ccccc2Br)cc1OCC.
What is the InChIKey of 2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide?
The InChIKey is ZTEAVEYWTCFKLP-UUYOSTAYSA-N. The full InChI is InChI=1S/C20H23BrN2O3S/c1-3-25-18-10-9-15(11-19(18)26-4-2)12-22-23-20(24)14-27-13-16-7-5-6-8-17(16)21/h5-12H,3-4,13-14H2,1-2H3,(H,23,24)/b22-12-.
What are the key properties of 2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide?
2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide has a molecular weight of 451.39 g/mol, XLogP of 4.63, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 5441019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).