N-[4-chloro-3-[[4-[5-chloro-2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]sulfanyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-2-(2,4-dimethylphenoxy)butanamide

C44H40Cl5N5O5S — CID 135623851

About N-[4-chloro-3-[[4-[5-chloro-2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]sulfanyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-2-(2,4-dimethylphenoxy)butanamide

N-[4-chloro-3-[[4-[5-chloro-2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]sulfanyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-2-(2,4-dimethylphenoxy)butanamide (PubChem CID 135623851) has the molecular formula C44H40Cl5N5O5S and a molecular weight of 928.17 g/mol. Its IUPAC name is N-[4-chloro-3-[[4-[5-chloro-2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]sulfanyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-2-(2,4-dimethylphenoxy)butanamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-[[4-[5-chloro-2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]sulfanyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-2-(2,4-dimethylphenoxy)butanamide
• PubChem CID: 135623851
• Molecular Formula: C44H40Cl5N5O5S
• Molecular Weight: 928.17 g/mol
• Exact Mass: 925.12
• IUPAC Name: N-[4-chloro-3-[[4-[5-chloro-2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]sulfanyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-2-(2,4-dimethylphenoxy)butanamide
• SMILES: CCC(Oc1ccc(C)cc1C)C(=O)Nc1ccc(Cl)c(/N=C2\NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2Sc2cc(Cl)ccc2NC(=O)C(C)Oc2ccc(C)cc2C)c1
• InChI: InChI=1S/C44H40Cl5N5O5S/c1-7-35(59-37-15-9-23(3)17-25(37)5)43(56)50-29-11-12-30(47)34(21-29)51-41-40(44(57)54(53-41)39-31(48)18-28(46)19-32(39)49)60-38-20-27(45)10-13-33(38)52-42(55)26(6)58-36-14-8-22(2)16-24(36)4/h8-21,26,35,40H,7H2,1-6H3,(H,50,56)(H,51,53)(H,52,55)
• InChIKey: CGIZTPLFHSIFJZ-UHFFFAOYSA-N
• XLogP: 12.13
• TPSA: 121.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.17
LogP ≤ 5	12.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[[4-[5-chloro-2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]sulfanyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-2-(2,4-dimethylphenoxy)butanamide?

The IUPAC name of N-[4-chloro-3-[[4-[5-chloro-2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]sulfanyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-2-(2,4-dimethylphenoxy)butanamide (CID 135623851) is N-[4-chloro-3-[[4-[5-chloro-2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]sulfanyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-2-(2,4-dimethylphenoxy)butanamide.

What is the SMILES notation for N-[4-chloro-3-[[4-[5-chloro-2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]sulfanyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-2-(2,4-dimethylphenoxy)butanamide?

The canonical SMILES for N-[4-chloro-3-[[4-[5-chloro-2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]sulfanyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-2-(2,4-dimethylphenoxy)butanamide is CCC(Oc1ccc(C)cc1C)C(=O)Nc1ccc(Cl)c(/N=C2\NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2Sc2cc(Cl)ccc2NC(=O)C(C)Oc2ccc(C)cc2C)c1.

What is the InChIKey of N-[4-chloro-3-[[4-[5-chloro-2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]sulfanyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-2-(2,4-dimethylphenoxy)butanamide?

The InChIKey is CGIZTPLFHSIFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40Cl5N5O5S/c1-7-35(59-37-15-9-23(3)17-25(37)5)43(56)50-29-11-12-30(47)34(21-29)51-41-40(44(57)54(53-41)39-31(48)18-28(46)19-32(39)49)60-38-20-27(45)10-13-33(38)52-42(55)26(6)58-36-14-8-22(2)16-24(36)4/h8-21,26,35,40H,7H2,1-6H3,(H,50,56)(H,51,53)(H,52,55).

What are the key properties of N-[4-chloro-3-[[4-[5-chloro-2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]sulfanyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-2-(2,4-dimethylphenoxy)butanamide?

N-[4-chloro-3-[[4-[5-chloro-2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]sulfanyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-2-(2,4-dimethylphenoxy)butanamide has a molecular weight of 928.17 g/mol, XLogP of 12.13, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-[[4-[5-chloro-2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]sulfanyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-2-(2,4-dimethylphenoxy)butanamide is sourced from PubChem (CID 135623851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).