2-[2-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide

C19H20BrN3O4S — CID 3247785

IUPAC2-[2-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCOc1cc(C=NNC(=O)CSCC(=O)Nc2ccc(C)cc2)cc(Br)c1O
InChIInChI=1S/C19H20BrN3O4S/c1-12-3-5-14(6-4-12)22-17(24)10-28-11-18(25)23-21-9-13-7-15(20)19(26)16(8-13)27-2/h3-9,26H,10-11H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyWBVZXIGETXIFMM-UHFFFAOYSA-N
MW466.36 g/mol
LogP3.29
Rot. Bonds8

About 2-[2-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide

2-[2-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide (PubChem CID 3247785) has the molecular formula C19H20BrN3O4S and a molecular weight of 466.36 g/mol. Its IUPAC name is 2-[2-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
PubChem CID3247785
Molecular FormulaC19H20BrN3O4S
Molecular Weight466.36 g/mol
Exact Mass465.04
IUPAC Name2-[2-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCOc1cc(C=NNC(=O)CSCC(=O)Nc2ccc(C)cc2)cc(Br)c1O
InChIInChI=1S/C19H20BrN3O4S/c1-12-3-5-14(6-4-12)22-17(24)10-28-11-18(25)23-21-9-13-7-15(20)19(26)16(8-13)27-2/h3-9,26H,10-11H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyWBVZXIGETXIFMM-UHFFFAOYSA-N
XLogP3.29
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.36
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 135607037
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 135515696
N'-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 3985767
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2,4-dimethylphenyl)propanediamide
CID 135613448
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 135606100
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 136757661
N,N'-bis[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide
CID 4631848
2-[2-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 3247784
N,N'-bis[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide
CID 135607142
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
CID 136847021
4-[(2-acetamidoacetyl)amino]-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 137007116
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 137122722

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide (CID 3247785) is 2-[2-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide is COc1cc(C=NNC(=O)CSCC(=O)Nc2ccc(C)cc2)cc(Br)c1O.
What is the InChIKey of 2-[2-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
The InChIKey is WBVZXIGETXIFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O4S/c1-12-3-5-14(6-4-12)22-17(24)10-28-11-18(25)23-21-9-13-7-15(20)19(26)16(8-13)27-2/h3-9,26H,10-11H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of 2-[2-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
2-[2-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide has a molecular weight of 466.36 g/mol, XLogP of 3.29, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 3247785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).