[2-bromo-4-[(2E)-3-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]phenyl] hydrogen sulfate

C22H24Br2N4O9S3 — CID 10581012

IUPAC[2-bromo-4-[(2E)-3-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]phenyl] hydrogen sulfate
SMILESO=C(NCCSSCCNC(=O)/C(Cc1ccc(OS(=O)(=O)O)c(Br)c1)=N/O)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIInChI=1S/C22H24Br2N4O9S3/c23-15-9-13(1-3-19(15)29)11-17(27-32)21(30)25-5-7-38-39-8-6-26-22(31)18(28-33)12-14-2-4-20(16(24)10-14)37-40(34,35)36/h1-4,9-10,29,32-33H,5-8,11-12H2,(H,25,30)(H,26,31)(H,34,35,36)/b27-17+,28-18+
InChIKeyZMKGRTIBYGQWSC-XUIWWLCJSA-N
MW744.46 g/mol
LogP3.16
Rot. Bonds15

About [2-bromo-4-[(2E)-3-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]phenyl] hydrogen sulfate

[2-bromo-4-[(2E)-3-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]phenyl] hydrogen sulfate (PubChem CID 10581012) has the molecular formula C22H24Br2N4O9S3 and a molecular weight of 744.46 g/mol. Its IUPAC name is [2-bromo-4-[(2E)-3-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]phenyl] hydrogen sulfate.

Molecular Properties

Compound Name[2-bromo-4-[(2E)-3-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]phenyl] hydrogen sulfate
PubChem CID10581012
Molecular FormulaC22H24Br2N4O9S3
Molecular Weight744.46 g/mol
Exact Mass741.91
IUPAC Name[2-bromo-4-[(2E)-3-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]phenyl] hydrogen sulfate
SMILESO=C(NCCSSCCNC(=O)/C(Cc1ccc(OS(=O)(=O)O)c(Br)c1)=N/O)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIInChI=1S/C22H24Br2N4O9S3/c23-15-9-13(1-3-19(15)29)11-17(27-32)21(30)25-5-7-38-39-8-6-26-22(31)18(28-33)12-14-2-4-20(16(24)10-14)37-40(34,35)36/h1-4,9-10,29,32-33H,5-8,11-12H2,(H,25,30)(H,26,31)(H,34,35,36)/b27-17+,28-18+
InChIKeyZMKGRTIBYGQWSC-XUIWWLCJSA-N
XLogP3.16
TPSA207.21 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.46
LogP ≤ 53.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-aminoethyldisulfanyl)ethyl]-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanamide
CID 154012813
(2E)-3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
CID 10485167
(2E)-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3-bromo-4-methoxyphenyl)-2-hydroxyiminopropanamide
CID 10552935
(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-(2-methylsulfonylethyl)propanamide
CID 10872570
3-[3-bromo-4-[3-bromo-5-[3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenoxy]phenyl]-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-2-hydroxyiminopropanamide
CID 74051224
2-[(3-bromo-4-hydroxyphenyl)methyl]-N-[2-[2-[2-[(3-bromo-4-hydroxyphenyl)methyl]prop-2-enoylamino]ethyldisulfanyl]ethyl]prop-2-enamide
CID 70694593
(2E)-3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)propanoyl]amino]ethyldisulfanyl]ethyl]-2-(oxan-2-yloxyimino)propanamide
CID 11764341
methyl 3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoate
CID 71300222
(2E)-3-[3-bromo-5-[2,6-dibromo-4-[(2E)-3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]phenoxy]-4-hydroxyphenyl]-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-2-hydroxyiminopropanamide
CID 11829144
(2E)-3-(3-chloro-4-hydroxyphenyl)-2-hydroxyimino-N-[2-[(4-hydroxyphenyl)disulfanyl]ethyl]propanamide
CID 10894917
3-[3-bromo-5-[3-bromo-5-[3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-N-[2-(3-bromo-4-methylphenyl)ethyl]-2-hydroxyiminopropanamide
CID 72656552
2-amino-3-(3-bromo-4-hydroxyphenyl)propanoic acid;(2E)-3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide;(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid;4-[(3-bromo-4-hydroxyphenyl)methyl]-2-(trifluoromethyl)-2H-1,3-oxazol-5-one;3-(3-bromo-4-hydroxyphenyl)-2-oxopropanoic acid
CID 172934316

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(2E)-3-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]phenyl] hydrogen sulfate?
The IUPAC name of [2-bromo-4-[(2E)-3-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]phenyl] hydrogen sulfate (CID 10581012) is [2-bromo-4-[(2E)-3-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]phenyl] hydrogen sulfate.
What is the SMILES notation for [2-bromo-4-[(2E)-3-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]phenyl] hydrogen sulfate?
The canonical SMILES for [2-bromo-4-[(2E)-3-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]phenyl] hydrogen sulfate is O=C(NCCSSCCNC(=O)/C(Cc1ccc(OS(=O)(=O)O)c(Br)c1)=N/O)/C(Cc1ccc(O)c(Br)c1)=N/O.
What is the InChIKey of [2-bromo-4-[(2E)-3-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]phenyl] hydrogen sulfate?
The InChIKey is ZMKGRTIBYGQWSC-XUIWWLCJSA-N. The full InChI is InChI=1S/C22H24Br2N4O9S3/c23-15-9-13(1-3-19(15)29)11-17(27-32)21(30)25-5-7-38-39-8-6-26-22(31)18(28-33)12-14-2-4-20(16(24)10-14)37-40(34,35)36/h1-4,9-10,29,32-33H,5-8,11-12H2,(H,25,30)(H,26,31)(H,34,35,36)/b27-17+,28-18+.
What are the key properties of [2-bromo-4-[(2E)-3-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]phenyl] hydrogen sulfate?
[2-bromo-4-[(2E)-3-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]phenyl] hydrogen sulfate has a molecular weight of 744.46 g/mol, XLogP of 3.16, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[(2E)-3-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]phenyl] hydrogen sulfate is sourced from PubChem (CID 10581012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).