(2E)-2-cyano-2-[(5E)-4-oxo-3-phenyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide

C26H20N4O2S — CID 6357773

IUPAC(2E)-2-cyano-2-[(5E)-4-oxo-3-phenyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide
SMILESN#C/C(C(=O)NCCc1ccccc1)=c1\s/c(=C/c2cccnc2)c(=O)n1-c1ccccc1
InChIInChI=1S/C26H20N4O2S/c27-17-22(24(31)29-15-13-19-8-3-1-4-9-19)26-30(21-11-5-2-6-12-21)25(32)23(33-26)16-20-10-7-14-28-18-20/h1-12,14,16,18H,13,15H2,(H,29,31)/b23-16+,26-22+
InChIKeyMDSMIUGTNMWMRH-PXCYAORCSA-N
MW452.54 g/mol
LogP2.16
Rot. Bonds6

About (2E)-2-cyano-2-[(5E)-4-oxo-3-phenyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide

(2E)-2-cyano-2-[(5E)-4-oxo-3-phenyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide (PubChem CID 6357773) has the molecular formula C26H20N4O2S and a molecular weight of 452.54 g/mol. Its IUPAC name is (2E)-2-cyano-2-[(5E)-4-oxo-3-phenyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name(2E)-2-cyano-2-[(5E)-4-oxo-3-phenyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide
PubChem CID6357773
Molecular FormulaC26H20N4O2S
Molecular Weight452.54 g/mol
Exact Mass452.13
IUPAC Name(2E)-2-cyano-2-[(5E)-4-oxo-3-phenyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide
SMILESN#C/C(C(=O)NCCc1ccccc1)=c1\s/c(=C/c2cccnc2)c(=O)n1-c1ccccc1
InChIInChI=1S/C26H20N4O2S/c27-17-22(24(31)29-15-13-19-8-3-1-4-9-19)26-30(21-11-5-2-6-12-21)25(32)23(33-26)16-20-10-7-14-28-18-20/h1-12,14,16,18H,13,15H2,(H,29,31)/b23-16+,26-22+
InChIKeyMDSMIUGTNMWMRH-PXCYAORCSA-N
XLogP2.16
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-cyano-2-[(5E)-4-oxo-3-phenyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide?
The IUPAC name of (2E)-2-cyano-2-[(5E)-4-oxo-3-phenyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide (CID 6357773) is (2E)-2-cyano-2-[(5E)-4-oxo-3-phenyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for (2E)-2-cyano-2-[(5E)-4-oxo-3-phenyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide?
The canonical SMILES for (2E)-2-cyano-2-[(5E)-4-oxo-3-phenyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide is N#C/C(C(=O)NCCc1ccccc1)=c1\s/c(=C/c2cccnc2)c(=O)n1-c1ccccc1.
What is the InChIKey of (2E)-2-cyano-2-[(5E)-4-oxo-3-phenyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide?
The InChIKey is MDSMIUGTNMWMRH-PXCYAORCSA-N. The full InChI is InChI=1S/C26H20N4O2S/c27-17-22(24(31)29-15-13-19-8-3-1-4-9-19)26-30(21-11-5-2-6-12-21)25(32)23(33-26)16-20-10-7-14-28-18-20/h1-12,14,16,18H,13,15H2,(H,29,31)/b23-16+,26-22+.
What are the key properties of (2E)-2-cyano-2-[(5E)-4-oxo-3-phenyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide?
(2E)-2-cyano-2-[(5E)-4-oxo-3-phenyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide has a molecular weight of 452.54 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-cyano-2-[(5E)-4-oxo-3-phenyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 6357773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).