4-[(E)-[(2E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile

C17H16N2O2S — CID 6388830

About 4-[(E)-[(2E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile

4-[(E)-[(2E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile (PubChem CID 6388830) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-[(E)-[(2E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(E)-[(2E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
• PubChem CID: 6388830
• Molecular Formula: C17H16N2O2S
• Molecular Weight: 312.39 g/mol
• Exact Mass: 312.09
• IUPAC Name: 4-[(E)-[(2E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
• SMILES: CC(C)(C)C(=O)/C=c1\[nH]c(=O)/c(=C\c2ccc(C#N)cc2)s1
• InChI: InChI=1S/C17H16N2O2S/c1-17(2,3)14(20)9-15-19-16(21)13(22-15)8-11-4-6-12(10-18)7-5-11/h4-9H,1-3H3,(H,19,21)/b13-8+,15-9+
• InChIKey: RUUPDKBUONOQAD-TVXJZBATSA-N
• XLogP: 1.53
• TPSA: 73.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	312.39
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(2E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile?

The IUPAC name of 4-[(E)-[(2E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile (CID 6388830) is 4-[(E)-[(2E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile.

What is the SMILES notation for 4-[(E)-[(2E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile?

The canonical SMILES for 4-[(E)-[(2E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile is CC(C)(C)C(=O)/C=c1\[nH]c(=O)/c(=C\c2ccc(C#N)cc2)s1.

What is the InChIKey of 4-[(E)-[(2E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile?

The InChIKey is RUUPDKBUONOQAD-TVXJZBATSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-17(2,3)14(20)9-15-19-16(21)13(22-15)8-11-4-6-12(10-18)7-5-11/h4-9H,1-3H3,(H,19,21)/b13-8+,15-9+.

What are the key properties of 4-[(E)-[(2E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile?

4-[(E)-[(2E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile has a molecular weight of 312.39 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-[(2E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile is sourced from PubChem (CID 6388830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).