(2E)-3-(3-chlorophenyl)-N-[2-[2-[[(2E)-3-(3-chlorophenyl)-2-methoxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-methoxyiminopropanamide

C24H28Cl2N4O4S2 — CID 155544130

IUPAC(2E)-3-(3-chlorophenyl)-N-[2-[2-[[(2E)-3-(3-chlorophenyl)-2-methoxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-methoxyiminopropanamide
SMILESCO/N=C(\Cc1cccc(Cl)c1)C(=O)NCCSSCCNC(=O)/C(Cc1cccc(Cl)c1)=N/OC
InChIInChI=1S/C24H28Cl2N4O4S2/c1-33-29-21(15-17-5-3-7-19(25)13-17)23(31)27-9-11-35-36-12-10-28-24(32)22(30-34-2)16-18-6-4-8-20(26)14-18/h3-8,13-14H,9-12,15-16H2,1-2H3,(H,27,31)(H,28,32)/b29-21+,30-22+
InChIKeyAJGCTJSDUIEBQD-VFIVCBTMSA-N
MW571.55 g/mol
LogP4.40
Rot. Bonds15

About (2E)-3-(3-chlorophenyl)-N-[2-[2-[[(2E)-3-(3-chlorophenyl)-2-methoxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-methoxyiminopropanamide

(2E)-3-(3-chlorophenyl)-N-[2-[2-[[(2E)-3-(3-chlorophenyl)-2-methoxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-methoxyiminopropanamide (PubChem CID 155544130) has the molecular formula C24H28Cl2N4O4S2 and a molecular weight of 571.55 g/mol. Its IUPAC name is (2E)-3-(3-chlorophenyl)-N-[2-[2-[[(2E)-3-(3-chlorophenyl)-2-methoxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-methoxyiminopropanamide.

Molecular Properties

Compound Name(2E)-3-(3-chlorophenyl)-N-[2-[2-[[(2E)-3-(3-chlorophenyl)-2-methoxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-methoxyiminopropanamide
PubChem CID155544130
Molecular FormulaC24H28Cl2N4O4S2
Molecular Weight571.55 g/mol
Exact Mass570.09
IUPAC Name(2E)-3-(3-chlorophenyl)-N-[2-[2-[[(2E)-3-(3-chlorophenyl)-2-methoxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-methoxyiminopropanamide
SMILESCO/N=C(\Cc1cccc(Cl)c1)C(=O)NCCSSCCNC(=O)/C(Cc1cccc(Cl)c1)=N/OC
InChIInChI=1S/C24H28Cl2N4O4S2/c1-33-29-21(15-17-5-3-7-19(25)13-17)23(31)27-9-11-35-36-12-10-28-24(32)22(30-34-2)16-18-6-4-8-20(26)14-18/h3-8,13-14H,9-12,15-16H2,1-2H3,(H,27,31)(H,28,32)/b29-21+,30-22+
InChIKeyAJGCTJSDUIEBQD-VFIVCBTMSA-N
XLogP4.40
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.55
LogP ≤ 54.40
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-(3-chlorophenyl)-N-[2-[2-[[(2E)-3-(3-chlorophenyl)-2-methoxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-methoxyiminopropanamide?
The IUPAC name of (2E)-3-(3-chlorophenyl)-N-[2-[2-[[(2E)-3-(3-chlorophenyl)-2-methoxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-methoxyiminopropanamide (CID 155544130) is (2E)-3-(3-chlorophenyl)-N-[2-[2-[[(2E)-3-(3-chlorophenyl)-2-methoxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-methoxyiminopropanamide.
What is the SMILES notation for (2E)-3-(3-chlorophenyl)-N-[2-[2-[[(2E)-3-(3-chlorophenyl)-2-methoxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-methoxyiminopropanamide?
The canonical SMILES for (2E)-3-(3-chlorophenyl)-N-[2-[2-[[(2E)-3-(3-chlorophenyl)-2-methoxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-methoxyiminopropanamide is CO/N=C(\Cc1cccc(Cl)c1)C(=O)NCCSSCCNC(=O)/C(Cc1cccc(Cl)c1)=N/OC.
What is the InChIKey of (2E)-3-(3-chlorophenyl)-N-[2-[2-[[(2E)-3-(3-chlorophenyl)-2-methoxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-methoxyiminopropanamide?
The InChIKey is AJGCTJSDUIEBQD-VFIVCBTMSA-N. The full InChI is InChI=1S/C24H28Cl2N4O4S2/c1-33-29-21(15-17-5-3-7-19(25)13-17)23(31)27-9-11-35-36-12-10-28-24(32)22(30-34-2)16-18-6-4-8-20(26)14-18/h3-8,13-14H,9-12,15-16H2,1-2H3,(H,27,31)(H,28,32)/b29-21+,30-22+.
What are the key properties of (2E)-3-(3-chlorophenyl)-N-[2-[2-[[(2E)-3-(3-chlorophenyl)-2-methoxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-methoxyiminopropanamide?
(2E)-3-(3-chlorophenyl)-N-[2-[2-[[(2E)-3-(3-chlorophenyl)-2-methoxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-methoxyiminopropanamide has a molecular weight of 571.55 g/mol, XLogP of 4.40, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(3-chlorophenyl)-N-[2-[2-[[(2E)-3-(3-chlorophenyl)-2-methoxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-methoxyiminopropanamide is sourced from PubChem (CID 155544130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).