N'-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]oxamide

C15H19BrN4O5S2 — CID 11092030

IUPACN'-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]oxamide
SMILESNC(=O)C(=O)NCCSSCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIInChI=1S/C15H19BrN4O5S2/c16-10-7-9(1-2-12(10)21)8-11(20-25)14(23)18-3-5-26-27-6-4-19-15(24)13(17)22/h1-2,7,21,25H,3-6,8H2,(H2,17,22)(H,18,23)(H,19,24)/b20-11+
InChIKeyYGIKYEWREOTRIM-RGVLZGJSSA-N
MW479.38 g/mol
LogP0.63
Rot. Bonds10

About N'-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]oxamide

N'-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]oxamide (PubChem CID 11092030) has the molecular formula C15H19BrN4O5S2 and a molecular weight of 479.38 g/mol. Its IUPAC name is N'-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]oxamide.

Molecular Properties

Compound NameN'-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]oxamide
PubChem CID11092030
Molecular FormulaC15H19BrN4O5S2
Molecular Weight479.38 g/mol
Exact Mass478.00
IUPAC NameN'-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]oxamide
SMILESNC(=O)C(=O)NCCSSCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIInChI=1S/C15H19BrN4O5S2/c16-10-7-9(1-2-12(10)21)8-11(20-25)14(23)18-3-5-26-27-6-4-19-15(24)13(17)22/h1-2,7,21,25H,3-6,8H2,(H2,17,22)(H,18,23)(H,19,24)/b20-11+
InChIKeyYGIKYEWREOTRIM-RGVLZGJSSA-N
XLogP0.63
TPSA154.11 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.38
LogP ≤ 50.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]oxamide?
The IUPAC name of N'-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]oxamide (CID 11092030) is N'-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]oxamide.
What is the SMILES notation for N'-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]oxamide?
The canonical SMILES for N'-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]oxamide is NC(=O)C(=O)NCCSSCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O.
What is the InChIKey of N'-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]oxamide?
The InChIKey is YGIKYEWREOTRIM-RGVLZGJSSA-N. The full InChI is InChI=1S/C15H19BrN4O5S2/c16-10-7-9(1-2-12(10)21)8-11(20-25)14(23)18-3-5-26-27-6-4-19-15(24)13(17)22/h1-2,7,21,25H,3-6,8H2,(H2,17,22)(H,18,23)(H,19,24)/b20-11+.
What are the key properties of N'-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]oxamide?
N'-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]oxamide has a molecular weight of 479.38 g/mol, XLogP of 0.63, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]oxamide is sourced from PubChem (CID 11092030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).