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

C22H20Cl6N4O4S2 — CID 118733287

IUPAC(2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-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)=N/O)/C(Cc1cc(Cl)cc(Cl)c1Cl)=N\O
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)/b31-17-,32-18+
InChIKeyKWXLVKYFXPBRJO-XEUGNBHESA-N
MW681.28 g/mol
LogP6.67
Rot. Bonds13

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

(2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(2,3,5-trichlorophenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(2,3,5-trichlorophenyl)propanamide (PubChem CID 118733287) has the molecular formula C22H20Cl6N4O4S2 and a molecular weight of 681.28 g/mol. Its IUPAC name is (2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(2,3,5-trichlorophenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(2,3,5-trichlorophenyl)propanamide.

Molecular Properties

Compound Name(2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(2,3,5-trichlorophenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(2,3,5-trichlorophenyl)propanamide
PubChem CID118733287
Molecular FormulaC22H20Cl6N4O4S2
Molecular Weight681.28 g/mol
Exact Mass677.91
IUPAC Name(2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-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)=N/O)/C(Cc1cc(Cl)cc(Cl)c1Cl)=N\O
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)/b31-17-,32-18+
InChIKeyKWXLVKYFXPBRJO-XEUGNBHESA-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 (2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(2,3,5-trichlorophenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(2,3,5-trichlorophenyl)propanamide?
The IUPAC name of (2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(2,3,5-trichlorophenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(2,3,5-trichlorophenyl)propanamide (CID 118733287) is (2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(2,3,5-trichlorophenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(2,3,5-trichlorophenyl)propanamide.
What is the SMILES notation for (2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(2,3,5-trichlorophenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(2,3,5-trichlorophenyl)propanamide?
The canonical SMILES for (2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-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)=N/O)/C(Cc1cc(Cl)cc(Cl)c1Cl)=N\O.
What is the InChIKey of (2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(2,3,5-trichlorophenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(2,3,5-trichlorophenyl)propanamide?
The InChIKey is KWXLVKYFXPBRJO-XEUGNBHESA-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)/b31-17-,32-18+.
What are the key properties of (2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(2,3,5-trichlorophenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(2,3,5-trichlorophenyl)propanamide?
(2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-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 (2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(2,3,5-trichlorophenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(2,3,5-trichlorophenyl)propanamide is sourced from PubChem (CID 118733287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).