(2E)-3-(3-bromo-4-fluorophenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-fluorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide

C22H22Br2F2N4O4S2 — CID 57326406

IUPAC(2E)-3-(3-bromo-4-fluorophenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-fluorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
SMILESO=C(NCCSSCCNC(=O)/C(Cc1ccc(F)c(Br)c1)=N/O)/C(Cc1ccc(F)c(Br)c1)=N/O
InChIInChI=1S/C22H22Br2F2N4O4S2/c23-15-9-13(1-3-17(15)25)11-19(29-33)21(31)27-5-7-35-36-8-6-28-22(32)20(30-34)12-14-2-4-18(26)16(24)10-14/h1-4,9-10,33-34H,5-8,11-12H2,(H,27,31)(H,28,32)/b29-19+,30-20+
InChIKeyKVADKHILEASNMV-CZYCKNNWSA-N
MW668.38 g/mol
LogP4.55
Rot. Bonds13

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

(2E)-3-(3-bromo-4-fluorophenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-fluorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide (PubChem CID 57326406) has the molecular formula C22H22Br2F2N4O4S2 and a molecular weight of 668.38 g/mol. Its IUPAC name is (2E)-3-(3-bromo-4-fluorophenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-fluorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide.

Molecular Properties

Compound Name(2E)-3-(3-bromo-4-fluorophenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-fluorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
PubChem CID57326406
Molecular FormulaC22H22Br2F2N4O4S2
Molecular Weight668.38 g/mol
Exact Mass665.94
IUPAC Name(2E)-3-(3-bromo-4-fluorophenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-fluorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
SMILESO=C(NCCSSCCNC(=O)/C(Cc1ccc(F)c(Br)c1)=N/O)/C(Cc1ccc(F)c(Br)c1)=N/O
InChIInChI=1S/C22H22Br2F2N4O4S2/c23-15-9-13(1-3-17(15)25)11-19(29-33)21(31)27-5-7-35-36-8-6-28-22(32)20(30-34)12-14-2-4-18(26)16(24)10-14/h1-4,9-10,33-34H,5-8,11-12H2,(H,27,31)(H,28,32)/b29-19+,30-20+
InChIKeyKVADKHILEASNMV-CZYCKNNWSA-N
XLogP4.55
TPSA123.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.38
LogP ≤ 54.55
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 (2E)-3-(3-bromo-4-fluorophenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-fluorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide?
The IUPAC name of (2E)-3-(3-bromo-4-fluorophenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-fluorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide (CID 57326406) is (2E)-3-(3-bromo-4-fluorophenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-fluorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide.
What is the SMILES notation for (2E)-3-(3-bromo-4-fluorophenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-fluorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide?
The canonical SMILES for (2E)-3-(3-bromo-4-fluorophenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-fluorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide is O=C(NCCSSCCNC(=O)/C(Cc1ccc(F)c(Br)c1)=N/O)/C(Cc1ccc(F)c(Br)c1)=N/O.
What is the InChIKey of (2E)-3-(3-bromo-4-fluorophenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-fluorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide?
The InChIKey is KVADKHILEASNMV-CZYCKNNWSA-N. The full InChI is InChI=1S/C22H22Br2F2N4O4S2/c23-15-9-13(1-3-17(15)25)11-19(29-33)21(31)27-5-7-35-36-8-6-28-22(32)20(30-34)12-14-2-4-18(26)16(24)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 (2E)-3-(3-bromo-4-fluorophenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-fluorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide?
(2E)-3-(3-bromo-4-fluorophenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-fluorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide has a molecular weight of 668.38 g/mol, XLogP of 4.55, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(3-bromo-4-fluorophenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-fluorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide is sourced from PubChem (CID 57326406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).