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

C22H22Cl4N4O4S2 — CID 118733285

IUPAC(2Z)-3-(3,4-dichlorophenyl)-N-[2-[2-[[(2E)-3-(3,4-dichlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
SMILESO=C(NCCSSCCNC(=O)/C(Cc1ccc(Cl)c(Cl)c1)=N/O)/C(Cc1ccc(Cl)c(Cl)c1)=N\O
InChIInChI=1S/C22H22Cl4N4O4S2/c23-15-3-1-13(9-17(15)25)11-19(29-33)21(31)27-5-7-35-36-8-6-28-22(32)20(30-34)12-14-2-4-16(24)18(26)10-14/h1-4,9-10,33-34H,5-8,11-12H2,(H,27,31)(H,28,32)/b29-19-,30-20+
InChIKeyRCVGFOXFVPRGFA-GOLAWLNDSA-N
MW612.39 g/mol
LogP5.36
Rot. Bonds13

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

(2Z)-3-(3,4-dichlorophenyl)-N-[2-[2-[[(2E)-3-(3,4-dichlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide (PubChem CID 118733285) has the molecular formula C22H22Cl4N4O4S2 and a molecular weight of 612.39 g/mol. Its IUPAC name is (2Z)-3-(3,4-dichlorophenyl)-N-[2-[2-[[(2E)-3-(3,4-dichlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide.

Molecular Properties

Compound Name(2Z)-3-(3,4-dichlorophenyl)-N-[2-[2-[[(2E)-3-(3,4-dichlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
PubChem CID118733285
Molecular FormulaC22H22Cl4N4O4S2
Molecular Weight612.39 g/mol
Exact Mass609.98
IUPAC Name(2Z)-3-(3,4-dichlorophenyl)-N-[2-[2-[[(2E)-3-(3,4-dichlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
SMILESO=C(NCCSSCCNC(=O)/C(Cc1ccc(Cl)c(Cl)c1)=N/O)/C(Cc1ccc(Cl)c(Cl)c1)=N\O
InChIInChI=1S/C22H22Cl4N4O4S2/c23-15-3-1-13(9-17(15)25)11-19(29-33)21(31)27-5-7-35-36-8-6-28-22(32)20(30-34)12-14-2-4-16(24)18(26)10-14/h1-4,9-10,33-34H,5-8,11-12H2,(H,27,31)(H,28,32)/b29-19-,30-20+
InChIKeyRCVGFOXFVPRGFA-GOLAWLNDSA-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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Frequently Asked Questions

What is the IUPAC name of (2Z)-3-(3,4-dichlorophenyl)-N-[2-[2-[[(2E)-3-(3,4-dichlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide?
The IUPAC name of (2Z)-3-(3,4-dichlorophenyl)-N-[2-[2-[[(2E)-3-(3,4-dichlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide (CID 118733285) is (2Z)-3-(3,4-dichlorophenyl)-N-[2-[2-[[(2E)-3-(3,4-dichlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide.
What is the SMILES notation for (2Z)-3-(3,4-dichlorophenyl)-N-[2-[2-[[(2E)-3-(3,4-dichlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide?
The canonical SMILES for (2Z)-3-(3,4-dichlorophenyl)-N-[2-[2-[[(2E)-3-(3,4-dichlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide is O=C(NCCSSCCNC(=O)/C(Cc1ccc(Cl)c(Cl)c1)=N/O)/C(Cc1ccc(Cl)c(Cl)c1)=N\O.
What is the InChIKey of (2Z)-3-(3,4-dichlorophenyl)-N-[2-[2-[[(2E)-3-(3,4-dichlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide?
The InChIKey is RCVGFOXFVPRGFA-GOLAWLNDSA-N. The full InChI is InChI=1S/C22H22Cl4N4O4S2/c23-15-3-1-13(9-17(15)25)11-19(29-33)21(31)27-5-7-35-36-8-6-28-22(32)20(30-34)12-14-2-4-16(24)18(26)10-14/h1-4,9-10,33-34H,5-8,11-12H2,(H,27,31)(H,28,32)/b29-19-,30-20+.
What are the key properties of (2Z)-3-(3,4-dichlorophenyl)-N-[2-[2-[[(2E)-3-(3,4-dichlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide?
(2Z)-3-(3,4-dichlorophenyl)-N-[2-[2-[[(2E)-3-(3,4-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 (2Z)-3-(3,4-dichlorophenyl)-N-[2-[2-[[(2E)-3-(3,4-dichlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide is sourced from PubChem (CID 118733285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).