2-[(2-bromophenyl)methylsulfanyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide

C19H21BrN2O4S — CID 1237915

IUPAC2-[(2-bromophenyl)methylsulfanyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(C=NNC(=O)CSCc2ccccc2Br)cc(OC)c1OC
InChIInChI=1S/C19H21BrN2O4S/c1-24-16-8-13(9-17(25-2)19(16)26-3)10-21-22-18(23)12-27-11-14-6-4-5-7-15(14)20/h4-10H,11-12H2,1-3H3,(H,22,23)
InChIKeyBHAWLMZZPNFMRS-UHFFFAOYSA-N
MW453.36 g/mol
LogP3.86
Rot. Bonds9

About 2-[(2-bromophenyl)methylsulfanyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide

2-[(2-bromophenyl)methylsulfanyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide (PubChem CID 1237915) has the molecular formula C19H21BrN2O4S and a molecular weight of 453.36 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methylsulfanyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(2-bromophenyl)methylsulfanyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
PubChem CID1237915
Molecular FormulaC19H21BrN2O4S
Molecular Weight453.36 g/mol
Exact Mass452.04
IUPAC Name2-[(2-bromophenyl)methylsulfanyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(C=NNC(=O)CSCc2ccccc2Br)cc(OC)c1OC
InChIInChI=1S/C19H21BrN2O4S/c1-24-16-8-13(9-17(25-2)19(16)26-3)10-21-22-18(23)12-27-11-14-6-4-5-7-15(14)20/h4-10H,11-12H2,1-3H3,(H,22,23)
InChIKeyBHAWLMZZPNFMRS-UHFFFAOYSA-N
XLogP3.86
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.36
LogP ≤ 53.86
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

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-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide
CID 5441019
2-pyridin-2-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 5331422
2-[(2-bromophenyl)methylsulfanyl]-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 135624657
N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]hexanediamide
CID 6152520
N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide
CID 126144617
N,N'-bis[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]heptanediamide
CID 6113773
N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]nonanediamide
CID 98542039
N-(2-bromophenyl)-2-methyl-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]propanediamide
CID 4285375
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 19576410
2-(2,6-dibromo-4-methoxyphenoxy)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 3980653

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methylsulfanyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(2-bromophenyl)methylsulfanyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide (CID 1237915) is 2-[(2-bromophenyl)methylsulfanyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(2-bromophenyl)methylsulfanyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(2-bromophenyl)methylsulfanyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide is COc1cc(C=NNC(=O)CSCc2ccccc2Br)cc(OC)c1OC.
What is the InChIKey of 2-[(2-bromophenyl)methylsulfanyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is BHAWLMZZPNFMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O4S/c1-24-16-8-13(9-17(25-2)19(16)26-3)10-21-22-18(23)12-27-11-14-6-4-5-7-15(14)20/h4-10H,11-12H2,1-3H3,(H,22,23).
What are the key properties of 2-[(2-bromophenyl)methylsulfanyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
2-[(2-bromophenyl)methylsulfanyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 453.36 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methylsulfanyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 1237915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).