(2Z)-2-[(5Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile

C24H21N3O4S — CID 25348947

About (2Z)-2-[(5Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile

(2Z)-2-[(5Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 25348947) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is (2Z)-2-[(5Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

• Compound Name: (2Z)-2-[(5Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
• PubChem CID: 25348947
• Molecular Formula: C24H21N3O4S
• Molecular Weight: 447.52 g/mol
• Exact Mass: 447.13
• IUPAC Name: (2Z)-2-[(5Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
• SMILES: CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C\c2ccncc2)c(=O)n1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H21N3O4S/c1-24(2,3)21(28)17(14-25)23-27(16-4-5-18-19(13-16)31-11-10-30-18)22(29)20(32-23)12-15-6-8-26-9-7-15/h4-9,12-13H,10-11H2,1-3H3/b20-12-,23-17-
• InChIKey: VVOMJEZLOYLYNZ-RSOUVPONSA-N
• XLogP: 2.18
• TPSA: 94.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.52
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(5Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile?

The IUPAC name of (2Z)-2-[(5Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile (CID 25348947) is (2Z)-2-[(5Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile.

What is the SMILES notation for (2Z)-2-[(5Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile?

The canonical SMILES for (2Z)-2-[(5Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile is CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C\c2ccncc2)c(=O)n1-c1ccc2c(c1)OCCO2.

What is the InChIKey of (2Z)-2-[(5Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile?

The InChIKey is VVOMJEZLOYLYNZ-RSOUVPONSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-24(2,3)21(28)17(14-25)23-27(16-4-5-18-19(13-16)31-11-10-30-18)22(29)20(32-23)12-15-6-8-26-9-7-15/h4-9,12-13H,10-11H2,1-3H3/b20-12-,23-17-.

What are the key properties of (2Z)-2-[(5Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile?

(2Z)-2-[(5Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 447.52 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(5Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 25348947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).