(2E)-3-(2,4-dichlorophenyl)-N-[2-[2-[[(2E)-3-(2,4-dichlorophenyl)-2-methoxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-methoxyiminopropanamide

C24H26Cl4N4O4S2 — CID 155556271

IUPAC(2E)-3-(2,4-dichlorophenyl)-N-[2-[2-[[(2E)-3-(2,4-dichlorophenyl)-2-methoxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-methoxyiminopropanamide
SMILESCO/N=C(\Cc1ccc(Cl)cc1Cl)C(=O)NCCSSCCNC(=O)/C(Cc1ccc(Cl)cc1Cl)=N/OC
InChIInChI=1S/C24H26Cl4N4O4S2/c1-35-31-21(11-15-3-5-17(25)13-19(15)27)23(33)29-7-9-37-38-10-8-30-24(34)22(32-36-2)12-16-4-6-18(26)14-20(16)28/h3-6,13-14H,7-12H2,1-2H3,(H,29,33)(H,30,34)/b31-21+,32-22+
InChIKeyXSMVMQYYSMFKPY-RWRHWQIFSA-N
MW640.44 g/mol
LogP5.70
Rot. Bonds15

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

(2E)-3-(2,4-dichlorophenyl)-N-[2-[2-[[(2E)-3-(2,4-dichlorophenyl)-2-methoxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-methoxyiminopropanamide (PubChem CID 155556271) has the molecular formula C24H26Cl4N4O4S2 and a molecular weight of 640.44 g/mol. Its IUPAC name is (2E)-3-(2,4-dichlorophenyl)-N-[2-[2-[[(2E)-3-(2,4-dichlorophenyl)-2-methoxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-methoxyiminopropanamide.

Molecular Properties

Compound Name(2E)-3-(2,4-dichlorophenyl)-N-[2-[2-[[(2E)-3-(2,4-dichlorophenyl)-2-methoxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-methoxyiminopropanamide
PubChem CID155556271
Molecular FormulaC24H26Cl4N4O4S2
Molecular Weight640.44 g/mol
Exact Mass638.01
IUPAC Name(2E)-3-(2,4-dichlorophenyl)-N-[2-[2-[[(2E)-3-(2,4-dichlorophenyl)-2-methoxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-methoxyiminopropanamide
SMILESCO/N=C(\Cc1ccc(Cl)cc1Cl)C(=O)NCCSSCCNC(=O)/C(Cc1ccc(Cl)cc1Cl)=N/OC
InChIInChI=1S/C24H26Cl4N4O4S2/c1-35-31-21(11-15-3-5-17(25)13-19(15)27)23(33)29-7-9-37-38-10-8-30-24(34)22(32-36-2)12-16-4-6-18(26)14-20(16)28/h3-6,13-14H,7-12H2,1-2H3,(H,29,33)(H,30,34)/b31-21+,32-22+
InChIKeyXSMVMQYYSMFKPY-RWRHWQIFSA-N
XLogP5.70
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.44
LogP ≤ 55.70
H-Bond Donors ≤ 52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-methoxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-methoxyiminopropanamide?
The IUPAC name of (2E)-3-(2,4-dichlorophenyl)-N-[2-[2-[[(2E)-3-(2,4-dichlorophenyl)-2-methoxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-methoxyiminopropanamide (CID 155556271) is (2E)-3-(2,4-dichlorophenyl)-N-[2-[2-[[(2E)-3-(2,4-dichlorophenyl)-2-methoxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-methoxyiminopropanamide.
What is the SMILES notation for (2E)-3-(2,4-dichlorophenyl)-N-[2-[2-[[(2E)-3-(2,4-dichlorophenyl)-2-methoxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-methoxyiminopropanamide?
The canonical SMILES for (2E)-3-(2,4-dichlorophenyl)-N-[2-[2-[[(2E)-3-(2,4-dichlorophenyl)-2-methoxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-methoxyiminopropanamide is CO/N=C(\Cc1ccc(Cl)cc1Cl)C(=O)NCCSSCCNC(=O)/C(Cc1ccc(Cl)cc1Cl)=N/OC.
What is the InChIKey of (2E)-3-(2,4-dichlorophenyl)-N-[2-[2-[[(2E)-3-(2,4-dichlorophenyl)-2-methoxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-methoxyiminopropanamide?
The InChIKey is XSMVMQYYSMFKPY-RWRHWQIFSA-N. The full InChI is InChI=1S/C24H26Cl4N4O4S2/c1-35-31-21(11-15-3-5-17(25)13-19(15)27)23(33)29-7-9-37-38-10-8-30-24(34)22(32-36-2)12-16-4-6-18(26)14-20(16)28/h3-6,13-14H,7-12H2,1-2H3,(H,29,33)(H,30,34)/b31-21+,32-22+.
What are the key properties of (2E)-3-(2,4-dichlorophenyl)-N-[2-[2-[[(2E)-3-(2,4-dichlorophenyl)-2-methoxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-methoxyiminopropanamide?
(2E)-3-(2,4-dichlorophenyl)-N-[2-[2-[[(2E)-3-(2,4-dichlorophenyl)-2-methoxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-methoxyiminopropanamide has a molecular weight of 640.44 g/mol, XLogP of 5.70, 15 rotatable bonds, 2 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-methoxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-methoxyiminopropanamide is sourced from PubChem (CID 155556271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).