3-[(E)-benzylideneamino]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazolidin-4-one

C21H19N5O2S — CID 6878130

IUPAC3-[(E)-benzylideneamino]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazolidin-4-one
SMILESCc1c(/N=C2\SCC(=O)N2/N=C/c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H19N5O2S/c1-15-19(20(28)26(24(15)2)17-11-7-4-8-12-17)23-21-25(18(27)14-29-21)22-13-16-9-5-3-6-10-16/h3-13H,14H2,1-2H3/b22-13+,23-21-
InChIKeyWKNMTRBCTAPVRC-ISURTVLTSA-N
MW405.48 g/mol
LogP3.08
Rot. Bonds4

About 3-[(E)-benzylideneamino]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazolidin-4-one

3-[(E)-benzylideneamino]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazolidin-4-one (PubChem CID 6878130) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is 3-[(E)-benzylideneamino]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[(E)-benzylideneamino]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazolidin-4-one
PubChem CID6878130
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Name3-[(E)-benzylideneamino]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazolidin-4-one
SMILESCc1c(/N=C2\SCC(=O)N2/N=C/c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H19N5O2S/c1-15-19(20(28)26(24(15)2)17-11-7-4-8-12-17)23-21-25(18(27)14-29-21)22-13-16-9-5-3-6-10-16/h3-13H,14H2,1-2H3/b22-13+,23-21-
InChIKeyWKNMTRBCTAPVRC-ISURTVLTSA-N
XLogP3.08
TPSA71.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3-[(E)-benzylideneamino]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazolidin-4-one?
The IUPAC name of 3-[(E)-benzylideneamino]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazolidin-4-one (CID 6878130) is 3-[(E)-benzylideneamino]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[(E)-benzylideneamino]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[(E)-benzylideneamino]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazolidin-4-one is Cc1c(/N=C2\SCC(=O)N2/N=C/c2ccccc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 3-[(E)-benzylideneamino]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazolidin-4-one?
The InChIKey is WKNMTRBCTAPVRC-ISURTVLTSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-15-19(20(28)26(24(15)2)17-11-7-4-8-12-17)23-21-25(18(27)14-29-21)22-13-16-9-5-3-6-10-16/h3-13H,14H2,1-2H3/b22-13+,23-21-.
What are the key properties of 3-[(E)-benzylideneamino]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazolidin-4-one?
3-[(E)-benzylideneamino]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazolidin-4-one has a molecular weight of 405.48 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-benzylideneamino]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 6878130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).