(2Z)-N-benzyl-2-[3-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide

C26H18Cl3N3O2S — CID 6300681

IUPAC(2Z)-N-benzyl-2-[3-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
SMILESN#C/C(C(=O)NCc1ccccc1)=C1/SC(Cc2ccc(Cl)cc2Cl)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C26H18Cl3N3O2S/c27-18-8-10-20(11-9-18)32-25(34)23(12-17-6-7-19(28)13-22(17)29)35-26(32)21(14-30)24(33)31-15-16-4-2-1-3-5-16/h1-11,13,23H,12,15H2,(H,31,33)/b26-21-
InChIKeyDVXZWAZNHXJXBL-QLYXXIJNSA-N
MW542.88 g/mol
LogP6.39
Rot. Bonds6

About (2Z)-N-benzyl-2-[3-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide

(2Z)-N-benzyl-2-[3-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide (PubChem CID 6300681) has the molecular formula C26H18Cl3N3O2S and a molecular weight of 542.88 g/mol. Its IUPAC name is (2Z)-N-benzyl-2-[3-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide.

Molecular Properties

Compound Name(2Z)-N-benzyl-2-[3-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
PubChem CID6300681
Molecular FormulaC26H18Cl3N3O2S
Molecular Weight542.88 g/mol
Exact Mass541.02
IUPAC Name(2Z)-N-benzyl-2-[3-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
SMILESN#C/C(C(=O)NCc1ccccc1)=C1/SC(Cc2ccc(Cl)cc2Cl)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C26H18Cl3N3O2S/c27-18-8-10-20(11-9-18)32-25(34)23(12-17-6-7-19(28)13-22(17)29)35-26(32)21(14-30)24(33)31-15-16-4-2-1-3-5-16/h1-11,13,23H,12,15H2,(H,31,33)/b26-21-
InChIKeyDVXZWAZNHXJXBL-QLYXXIJNSA-N
XLogP6.39
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.88
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-N-benzyl-2-[3-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?
The IUPAC name of (2Z)-N-benzyl-2-[3-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide (CID 6300681) is (2Z)-N-benzyl-2-[3-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide.
What is the SMILES notation for (2Z)-N-benzyl-2-[3-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?
The canonical SMILES for (2Z)-N-benzyl-2-[3-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide is N#C/C(C(=O)NCc1ccccc1)=C1/SC(Cc2ccc(Cl)cc2Cl)C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of (2Z)-N-benzyl-2-[3-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?
The InChIKey is DVXZWAZNHXJXBL-QLYXXIJNSA-N. The full InChI is InChI=1S/C26H18Cl3N3O2S/c27-18-8-10-20(11-9-18)32-25(34)23(12-17-6-7-19(28)13-22(17)29)35-26(32)21(14-30)24(33)31-15-16-4-2-1-3-5-16/h1-11,13,23H,12,15H2,(H,31,33)/b26-21-.
What are the key properties of (2Z)-N-benzyl-2-[3-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?
(2Z)-N-benzyl-2-[3-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide has a molecular weight of 542.88 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-benzyl-2-[3-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide is sourced from PubChem (CID 6300681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).