2-hydroxyimino-N-[2-[2-[[2-hydroxyimino-3-(2,3,5-trichlorophenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(2,3,5-trichlorophenyl)propanamide

C22H20Cl6N4O4S2 — CID 142722663

IUPAC2-hydroxyimino-N-[2-[2-[[2-hydroxyimino-3-(2,3,5-trichlorophenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(2,3,5-trichlorophenyl)propanamide
SMILESO=C(NCCSSCCNC(=O)C(Cc1cc(Cl)cc(Cl)c1Cl)=NO)C(Cc1cc(Cl)cc(Cl)c1Cl)=NO
InChIInChI=1S/C22H20Cl6N4O4S2/c23-13-5-11(19(27)15(25)9-13)7-17(31-35)21(33)29-1-3-37-38-4-2-30-22(34)18(32-36)8-12-6-14(24)10-16(26)20(12)28/h5-6,9-10,35-36H,1-4,7-8H2,(H,29,33)(H,30,34)
InChIKeyKWXLVKYFXPBRJO-UHFFFAOYSA-N
MW681.28 g/mol
LogP6.67
Rot. Bonds13

About 2-hydroxyimino-N-[2-[2-[[2-hydroxyimino-3-(2,3,5-trichlorophenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(2,3,5-trichlorophenyl)propanamide

2-hydroxyimino-N-[2-[2-[[2-hydroxyimino-3-(2,3,5-trichlorophenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(2,3,5-trichlorophenyl)propanamide (PubChem CID 142722663) has the molecular formula C22H20Cl6N4O4S2 and a molecular weight of 681.28 g/mol. Its IUPAC name is 2-hydroxyimino-N-[2-[2-[[2-hydroxyimino-3-(2,3,5-trichlorophenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(2,3,5-trichlorophenyl)propanamide.

Molecular Properties

Compound Name2-hydroxyimino-N-[2-[2-[[2-hydroxyimino-3-(2,3,5-trichlorophenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(2,3,5-trichlorophenyl)propanamide
PubChem CID142722663
Molecular FormulaC22H20Cl6N4O4S2
Molecular Weight681.28 g/mol
Exact Mass677.91
IUPAC Name2-hydroxyimino-N-[2-[2-[[2-hydroxyimino-3-(2,3,5-trichlorophenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(2,3,5-trichlorophenyl)propanamide
SMILESO=C(NCCSSCCNC(=O)C(Cc1cc(Cl)cc(Cl)c1Cl)=NO)C(Cc1cc(Cl)cc(Cl)c1Cl)=NO
InChIInChI=1S/C22H20Cl6N4O4S2/c23-13-5-11(19(27)15(25)9-13)7-17(31-35)21(33)29-1-3-37-38-4-2-30-22(34)18(32-36)8-12-6-14(24)10-16(26)20(12)28/h5-6,9-10,35-36H,1-4,7-8H2,(H,29,33)(H,30,34)
InChIKeyKWXLVKYFXPBRJO-UHFFFAOYSA-N
XLogP6.67
TPSA123.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.28
LogP ≤ 56.67
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': 'halogenated_ring_1', '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 2-hydroxyimino-N-[2-[2-[[2-hydroxyimino-3-(2,3,5-trichlorophenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(2,3,5-trichlorophenyl)propanamide?
The IUPAC name of 2-hydroxyimino-N-[2-[2-[[2-hydroxyimino-3-(2,3,5-trichlorophenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(2,3,5-trichlorophenyl)propanamide (CID 142722663) is 2-hydroxyimino-N-[2-[2-[[2-hydroxyimino-3-(2,3,5-trichlorophenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(2,3,5-trichlorophenyl)propanamide.
What is the SMILES notation for 2-hydroxyimino-N-[2-[2-[[2-hydroxyimino-3-(2,3,5-trichlorophenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(2,3,5-trichlorophenyl)propanamide?
The canonical SMILES for 2-hydroxyimino-N-[2-[2-[[2-hydroxyimino-3-(2,3,5-trichlorophenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(2,3,5-trichlorophenyl)propanamide is O=C(NCCSSCCNC(=O)C(Cc1cc(Cl)cc(Cl)c1Cl)=NO)C(Cc1cc(Cl)cc(Cl)c1Cl)=NO.
What is the InChIKey of 2-hydroxyimino-N-[2-[2-[[2-hydroxyimino-3-(2,3,5-trichlorophenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(2,3,5-trichlorophenyl)propanamide?
The InChIKey is KWXLVKYFXPBRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl6N4O4S2/c23-13-5-11(19(27)15(25)9-13)7-17(31-35)21(33)29-1-3-37-38-4-2-30-22(34)18(32-36)8-12-6-14(24)10-16(26)20(12)28/h5-6,9-10,35-36H,1-4,7-8H2,(H,29,33)(H,30,34).
What are the key properties of 2-hydroxyimino-N-[2-[2-[[2-hydroxyimino-3-(2,3,5-trichlorophenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(2,3,5-trichlorophenyl)propanamide?
2-hydroxyimino-N-[2-[2-[[2-hydroxyimino-3-(2,3,5-trichlorophenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(2,3,5-trichlorophenyl)propanamide has a molecular weight of 681.28 g/mol, XLogP of 6.67, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyimino-N-[2-[2-[[2-hydroxyimino-3-(2,3,5-trichlorophenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(2,3,5-trichlorophenyl)propanamide is sourced from PubChem (CID 142722663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).