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

C25H18N4O2S — CID 6358316

IUPAC(2E)-N-benzyl-2-cyano-2-[(5E)-4-oxo-3-phenyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetamide
SMILESN#C/C(C(=O)NCc1ccccc1)=c1\s/c(=C/c2cccnc2)c(=O)n1-c1ccccc1
InChIInChI=1S/C25H18N4O2S/c26-15-21(23(30)28-17-18-8-3-1-4-9-18)25-29(20-11-5-2-6-12-20)24(31)22(32-25)14-19-10-7-13-27-16-19/h1-14,16H,17H2,(H,28,30)/b22-14+,25-21+
InChIKeyCTPTUOCCHDSAJK-BSKLEVBYSA-N
MW438.51 g/mol
LogP2.11
Rot. Bonds5

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

(2E)-N-benzyl-2-cyano-2-[(5E)-4-oxo-3-phenyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 6358316) has the molecular formula C25H18N4O2S and a molecular weight of 438.51 g/mol. Its IUPAC name is (2E)-N-benzyl-2-cyano-2-[(5E)-4-oxo-3-phenyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

Compound Name(2E)-N-benzyl-2-cyano-2-[(5E)-4-oxo-3-phenyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetamide
PubChem CID6358316
Molecular FormulaC25H18N4O2S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Name(2E)-N-benzyl-2-cyano-2-[(5E)-4-oxo-3-phenyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetamide
SMILESN#C/C(C(=O)NCc1ccccc1)=c1\s/c(=C/c2cccnc2)c(=O)n1-c1ccccc1
InChIInChI=1S/C25H18N4O2S/c26-15-21(23(30)28-17-18-8-3-1-4-9-18)25-29(20-11-5-2-6-12-20)24(31)22(32-25)14-19-10-7-13-27-16-19/h1-14,16H,17H2,(H,28,30)/b22-14+,25-21+
InChIKeyCTPTUOCCHDSAJK-BSKLEVBYSA-N
XLogP2.11
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-benzyl-2-cyano-2-[(5E)-4-oxo-3-phenyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetamide?
The IUPAC name of (2E)-N-benzyl-2-cyano-2-[(5E)-4-oxo-3-phenyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetamide (CID 6358316) is (2E)-N-benzyl-2-cyano-2-[(5E)-4-oxo-3-phenyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetamide.
What is the SMILES notation for (2E)-N-benzyl-2-cyano-2-[(5E)-4-oxo-3-phenyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetamide?
The canonical SMILES for (2E)-N-benzyl-2-cyano-2-[(5E)-4-oxo-3-phenyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetamide is N#C/C(C(=O)NCc1ccccc1)=c1\s/c(=C/c2cccnc2)c(=O)n1-c1ccccc1.
What is the InChIKey of (2E)-N-benzyl-2-cyano-2-[(5E)-4-oxo-3-phenyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetamide?
The InChIKey is CTPTUOCCHDSAJK-BSKLEVBYSA-N. The full InChI is InChI=1S/C25H18N4O2S/c26-15-21(23(30)28-17-18-8-3-1-4-9-18)25-29(20-11-5-2-6-12-20)24(31)22(32-25)14-19-10-7-13-27-16-19/h1-14,16H,17H2,(H,28,30)/b22-14+,25-21+.
What are the key properties of (2E)-N-benzyl-2-cyano-2-[(5E)-4-oxo-3-phenyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetamide?
(2E)-N-benzyl-2-cyano-2-[(5E)-4-oxo-3-phenyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 438.51 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-benzyl-2-cyano-2-[(5E)-4-oxo-3-phenyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 6358316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).