N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide

C17H16BrClN2O3S — CID 136726879

IUPACN-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
SMILESCCOc1cc(/C=N\NC(=O)CSc2ccc(Cl)cc2)cc(Br)c1O
InChIInChI=1S/C17H16BrClN2O3S/c1-2-24-15-8-11(7-14(18)17(15)23)9-20-21-16(22)10-25-13-5-3-12(19)4-6-13/h3-9,23H,2,10H2,1H3,(H,21,22)/b20-9-
InChIKeyNXLMWCSDQIJWHZ-UKWGHVSLSA-N
MW443.75 g/mol
LogP4.45
Rot. Bonds7

About N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide

N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide (PubChem CID 136726879) has the molecular formula C17H16BrClN2O3S and a molecular weight of 443.75 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
PubChem CID136726879
Molecular FormulaC17H16BrClN2O3S
Molecular Weight443.75 g/mol
Exact Mass441.98
IUPAC NameN-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
SMILESCCOc1cc(/C=N\NC(=O)CSc2ccc(Cl)cc2)cc(Br)c1O
InChIInChI=1S/C17H16BrClN2O3S/c1-2-24-15-8-11(7-14(18)17(15)23)9-20-21-16(22)10-25-13-5-3-12(19)4-6-13/h3-9,23H,2,10H2,1H3,(H,21,22)/b20-9-
InChIKeyNXLMWCSDQIJWHZ-UKWGHVSLSA-N
XLogP4.45
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.75
LogP ≤ 54.45
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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Related Compounds

N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
CID 136847021
ethyl 2-[2,6-dibromo-4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126206847
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 135606014
N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 4521282
N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide
CID 137130995
2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-ethoxy-3,5-diiodophenyl)methylideneamino]acetamide
CID 126215637
2-(4-chlorophenyl)sulfanyl-N-[(E)-(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 126214868
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chloro-2-methylphenoxy)acetamide
CID 135605761
N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-chloro-2-hydroxybenzamide
CID 136670435
2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
CID 126217170
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 135597829
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 135419694

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide?
The IUPAC name of N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide (CID 136726879) is N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide.
What is the SMILES notation for N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide?
The canonical SMILES for N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide is CCOc1cc(/C=N\NC(=O)CSc2ccc(Cl)cc2)cc(Br)c1O.
What is the InChIKey of N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide?
The InChIKey is NXLMWCSDQIJWHZ-UKWGHVSLSA-N. The full InChI is InChI=1S/C17H16BrClN2O3S/c1-2-24-15-8-11(7-14(18)17(15)23)9-20-21-16(22)10-25-13-5-3-12(19)4-6-13/h3-9,23H,2,10H2,1H3,(H,21,22)/b20-9-.
What are the key properties of N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide?
N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide has a molecular weight of 443.75 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide is sourced from PubChem (CID 136726879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).