4-[[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]methyl]benzonitrile

C22H20N2O2S2 — CID 2556119

IUPAC4-[[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]methyl]benzonitrile
SMILESCC(C)(C)C(=O)/C=c1\s/c(=C/c2ccsc2)c(=O)n1Cc1ccc(C#N)cc1
InChIInChI=1S/C22H20N2O2S2/c1-22(2,3)19(25)11-20-24(13-16-6-4-15(12-23)5-7-16)21(26)18(28-20)10-17-8-9-27-14-17/h4-11,14H,13H2,1-3H3/b18-10+,20-11-
InChIKeyRSDFDCZGNIECOO-KNFYMXGFSA-N
MW408.55 g/mol
LogP3.12
Rot. Bonds4

About 4-[[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]methyl]benzonitrile

4-[[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]methyl]benzonitrile (PubChem CID 2556119) has the molecular formula C22H20N2O2S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 4-[[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]methyl]benzonitrile
PubChem CID2556119
Molecular FormulaC22H20N2O2S2
Molecular Weight408.55 g/mol
Exact Mass408.10
IUPAC Name4-[[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]methyl]benzonitrile
SMILESCC(C)(C)C(=O)/C=c1\s/c(=C/c2ccsc2)c(=O)n1Cc1ccc(C#N)cc1
InChIInChI=1S/C22H20N2O2S2/c1-22(2,3)19(25)11-20-24(13-16-6-4-15(12-23)5-7-16)21(26)18(28-20)10-17-8-9-27-14-17/h4-11,14H,13H2,1-3H3/b18-10+,20-11-
InChIKeyRSDFDCZGNIECOO-KNFYMXGFSA-N
XLogP3.12
TPSA62.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]methyl]benzonitrile (CID 2556119) is 4-[[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]methyl]benzonitrile is CC(C)(C)C(=O)/C=c1\s/c(=C/c2ccsc2)c(=O)n1Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]methyl]benzonitrile?
The InChIKey is RSDFDCZGNIECOO-KNFYMXGFSA-N. The full InChI is InChI=1S/C22H20N2O2S2/c1-22(2,3)19(25)11-20-24(13-16-6-4-15(12-23)5-7-16)21(26)18(28-20)10-17-8-9-27-14-17/h4-11,14H,13H2,1-3H3/b18-10+,20-11-.
What are the key properties of 4-[[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]methyl]benzonitrile?
4-[[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]methyl]benzonitrile has a molecular weight of 408.55 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 2556119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).