2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

C18H19BrN2O3S — CID 135501985

IUPAC2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)CSc2cc(C)c(Br)cc2C)ccc1O
InChIInChI=1S/C18H19BrN2O3S/c1-11-7-17(12(2)6-14(11)19)25-10-18(23)21-20-9-13-4-5-15(22)16(8-13)24-3/h4-9,22H,10H2,1-3H3,(H,21,23)/b20-9+
InChIKeyFOMJFEKJHTUJFD-AWQFTUOYSA-N
MW423.33 g/mol
LogP4.02
Rot. Bonds6

About 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (PubChem CID 135501985) has the molecular formula C18H19BrN2O3S and a molecular weight of 423.33 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
PubChem CID135501985
Molecular FormulaC18H19BrN2O3S
Molecular Weight423.33 g/mol
Exact Mass422.03
IUPAC Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)CSc2cc(C)c(Br)cc2C)ccc1O
InChIInChI=1S/C18H19BrN2O3S/c1-11-7-17(12(2)6-14(11)19)25-10-18(23)21-20-9-13-4-5-15(22)16(8-13)24-3/h4-9,22H,10H2,1-3H3,(H,21,23)/b20-9+
InChIKeyFOMJFEKJHTUJFD-AWQFTUOYSA-N
XLogP4.02
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.33
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (CID 135501985) is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N/NC(=O)CSc2cc(C)c(Br)cc2C)ccc1O.
What is the InChIKey of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is FOMJFEKJHTUJFD-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H19BrN2O3S/c1-11-7-17(12(2)6-14(11)19)25-10-18(23)21-20-9-13-4-5-15(22)16(8-13)24-3/h4-9,22H,10H2,1-3H3,(H,21,23)/b20-9+.
What are the key properties of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 423.33 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135501985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).