4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide

C32H32N4O2S — CID 124539765

IUPAC4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
SMILESCc1cccc(C)c1-n1c(C)cc(/C=N\NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)c1C
InChIInChI=1S/C32H32N4O2S/c1-21-9-8-10-22(2)30(21)36-23(3)17-28(24(36)4)18-33-34-31(38)26-13-15-27(16-14-26)32-35(29(37)20-39-32)19-25-11-6-5-7-12-25/h5-18,32H,19-20H2,1-4H3,(H,34,38)/b33-18-/t32-/m1/s1
InChIKeyNRFYGQCOVVFONY-CWGMJEACSA-N
MW536.70 g/mol
LogP6.25
Rot. Bonds7

About 4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide

4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide (PubChem CID 124539765) has the molecular formula C32H32N4O2S and a molecular weight of 536.70 g/mol. Its IUPAC name is 4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
PubChem CID124539765
Molecular FormulaC32H32N4O2S
Molecular Weight536.70 g/mol
Exact Mass536.22
IUPAC Name4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
SMILESCc1cccc(C)c1-n1c(C)cc(/C=N\NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)c1C
InChIInChI=1S/C32H32N4O2S/c1-21-9-8-10-22(2)30(21)36-23(3)17-28(24(36)4)18-33-34-31(38)26-13-15-27(16-14-26)32-35(29(37)20-39-32)19-25-11-6-5-7-12-25/h5-18,32H,19-20H2,1-4H3,(H,34,38)/b33-18-/t32-/m1/s1
InChIKeyNRFYGQCOVVFONY-CWGMJEACSA-N
XLogP6.25
TPSA66.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.70
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', '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 4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?
The IUPAC name of 4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide (CID 124539765) is 4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide.
What is the SMILES notation for 4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?
The canonical SMILES for 4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide is Cc1cccc(C)c1-n1c(C)cc(/C=N\NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)c1C.
What is the InChIKey of 4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?
The InChIKey is NRFYGQCOVVFONY-CWGMJEACSA-N. The full InChI is InChI=1S/C32H32N4O2S/c1-21-9-8-10-22(2)30(21)36-23(3)17-28(24(36)4)18-33-34-31(38)26-13-15-27(16-14-26)32-35(29(37)20-39-32)19-25-11-6-5-7-12-25/h5-18,32H,19-20H2,1-4H3,(H,34,38)/b33-18-/t32-/m1/s1.
What are the key properties of 4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?
4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide has a molecular weight of 536.70 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide is sourced from PubChem (CID 124539765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).