N-benzyl-2-[2-(2,4-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]acetamide

C26H26N4O2S — CID 4072021

IUPACN-benzyl-2-[2-(2,4-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]acetamide
SMILESCc1ccc(/N=C2\SC(CC(=O)NCc3ccccc3)C(=O)N2Cc2ccccn2)c(C)c1
InChIInChI=1S/C26H26N4O2S/c1-18-11-12-22(19(2)14-18)29-26-30(17-21-10-6-7-13-27-21)25(32)23(33-26)15-24(31)28-16-20-8-4-3-5-9-20/h3-14,23H,15-17H2,1-2H3,(H,28,31)/b29-26-
InChIKeyKAMBBNKKWOEEOD-WCTVFOPTSA-N
MW458.59 g/mol
LogP4.54
Rot. Bonds7

About N-benzyl-2-[2-(2,4-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]acetamide

N-benzyl-2-[2-(2,4-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]acetamide (PubChem CID 4072021) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is N-benzyl-2-[2-(2,4-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[2-(2,4-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]acetamide
PubChem CID4072021
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC NameN-benzyl-2-[2-(2,4-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]acetamide
SMILESCc1ccc(/N=C2\SC(CC(=O)NCc3ccccc3)C(=O)N2Cc2ccccn2)c(C)c1
InChIInChI=1S/C26H26N4O2S/c1-18-11-12-22(19(2)14-18)29-26-30(17-21-10-6-7-13-27-21)25(32)23(33-26)15-24(31)28-16-20-8-4-3-5-9-20/h3-14,23H,15-17H2,1-2H3,(H,28,31)/b29-26-
InChIKeyKAMBBNKKWOEEOD-WCTVFOPTSA-N
XLogP4.54
TPSA74.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[2-(2,4-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]acetamide?
The IUPAC name of N-benzyl-2-[2-(2,4-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]acetamide (CID 4072021) is N-benzyl-2-[2-(2,4-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[2-(2,4-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]acetamide?
The canonical SMILES for N-benzyl-2-[2-(2,4-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]acetamide is Cc1ccc(/N=C2\SC(CC(=O)NCc3ccccc3)C(=O)N2Cc2ccccn2)c(C)c1.
What is the InChIKey of N-benzyl-2-[2-(2,4-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]acetamide?
The InChIKey is KAMBBNKKWOEEOD-WCTVFOPTSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-18-11-12-22(19(2)14-18)29-26-30(17-21-10-6-7-13-27-21)25(32)23(33-26)15-24(31)28-16-20-8-4-3-5-9-20/h3-14,23H,15-17H2,1-2H3,(H,28,31)/b29-26-.
What are the key properties of N-benzyl-2-[2-(2,4-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]acetamide?
N-benzyl-2-[2-(2,4-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 458.59 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2-(2,4-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 4072021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).