(2E)-3-(2,4-dichlorophenyl)-N-[2-[2-[[(2E)-3-(2,4-dichlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide

C22H22Cl4N4O4S2 — CID 155528027

IUPAC(2E)-3-(2,4-dichlorophenyl)-N-[2-[2-[[(2E)-3-(2,4-dichlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
SMILESO=C(NCCSSCCNC(=O)/C(Cc1ccc(Cl)cc1Cl)=N/O)/C(Cc1ccc(Cl)cc1Cl)=N/O
InChIInChI=1S/C22H22Cl4N4O4S2/c23-15-3-1-13(17(25)11-15)9-19(29-33)21(31)27-5-7-35-36-8-6-28-22(32)20(30-34)10-14-2-4-16(24)12-18(14)26/h1-4,11-12,33-34H,5-10H2,(H,27,31)(H,28,32)/b29-19+,30-20+
InChIKeyQMJHOOZKPMOOHV-CZYCKNNWSA-N
MW612.39 g/mol
LogP5.36
Rot. Bonds13

About (2E)-3-(2,4-dichlorophenyl)-N-[2-[2-[[(2E)-3-(2,4-dichlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide

(2E)-3-(2,4-dichlorophenyl)-N-[2-[2-[[(2E)-3-(2,4-dichlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide (PubChem CID 155528027) has the molecular formula C22H22Cl4N4O4S2 and a molecular weight of 612.39 g/mol. Its IUPAC name is (2E)-3-(2,4-dichlorophenyl)-N-[2-[2-[[(2E)-3-(2,4-dichlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide.

Molecular Properties

Compound Name(2E)-3-(2,4-dichlorophenyl)-N-[2-[2-[[(2E)-3-(2,4-dichlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
PubChem CID155528027
Molecular FormulaC22H22Cl4N4O4S2
Molecular Weight612.39 g/mol
Exact Mass609.98
IUPAC Name(2E)-3-(2,4-dichlorophenyl)-N-[2-[2-[[(2E)-3-(2,4-dichlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
SMILESO=C(NCCSSCCNC(=O)/C(Cc1ccc(Cl)cc1Cl)=N/O)/C(Cc1ccc(Cl)cc1Cl)=N/O
InChIInChI=1S/C22H22Cl4N4O4S2/c23-15-3-1-13(17(25)11-15)9-19(29-33)21(31)27-5-7-35-36-8-6-28-22(32)20(30-34)10-14-2-4-16(24)12-18(14)26/h1-4,11-12,33-34H,5-10H2,(H,27,31)(H,28,32)/b29-19+,30-20+
InChIKeyQMJHOOZKPMOOHV-CZYCKNNWSA-N
XLogP5.36
TPSA123.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.39
LogP ≤ 55.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

(2E)-3-(3-chloro-4-hydroxyphenyl)-2-hydroxyimino-N-[2-[(4-hydroxyphenyl)disulfanyl]ethyl]propanamide
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N-[2-(2-aminoethyldisulfanyl)ethyl]-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanamide
CID 154012813
N-[(2,4-dichlorophenyl)methyl]carbamoyl bromide
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N-[(4-chlorophenyl)methyl]-2-(2,4-dichlorophenyl)acetamide
CID 1226021
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[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
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Frequently Asked Questions

What is the IUPAC name of (2E)-3-(2,4-dichlorophenyl)-N-[2-[2-[[(2E)-3-(2,4-dichlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide?
The IUPAC name of (2E)-3-(2,4-dichlorophenyl)-N-[2-[2-[[(2E)-3-(2,4-dichlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide (CID 155528027) is (2E)-3-(2,4-dichlorophenyl)-N-[2-[2-[[(2E)-3-(2,4-dichlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide.
What is the SMILES notation for (2E)-3-(2,4-dichlorophenyl)-N-[2-[2-[[(2E)-3-(2,4-dichlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide?
The canonical SMILES for (2E)-3-(2,4-dichlorophenyl)-N-[2-[2-[[(2E)-3-(2,4-dichlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide is O=C(NCCSSCCNC(=O)/C(Cc1ccc(Cl)cc1Cl)=N/O)/C(Cc1ccc(Cl)cc1Cl)=N/O.
What is the InChIKey of (2E)-3-(2,4-dichlorophenyl)-N-[2-[2-[[(2E)-3-(2,4-dichlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide?
The InChIKey is QMJHOOZKPMOOHV-CZYCKNNWSA-N. The full InChI is InChI=1S/C22H22Cl4N4O4S2/c23-15-3-1-13(17(25)11-15)9-19(29-33)21(31)27-5-7-35-36-8-6-28-22(32)20(30-34)10-14-2-4-16(24)12-18(14)26/h1-4,11-12,33-34H,5-10H2,(H,27,31)(H,28,32)/b29-19+,30-20+.
What are the key properties of (2E)-3-(2,4-dichlorophenyl)-N-[2-[2-[[(2E)-3-(2,4-dichlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide?
(2E)-3-(2,4-dichlorophenyl)-N-[2-[2-[[(2E)-3-(2,4-dichlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide has a molecular weight of 612.39 g/mol, XLogP of 5.36, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(2,4-dichlorophenyl)-N-[2-[2-[[(2E)-3-(2,4-dichlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide is sourced from PubChem (CID 155528027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).