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

C17H16NO4S- — CID 9447781

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

4-[(E)-[(2E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 9447781) has the molecular formula C17H16NO4S- and a molecular weight of 330.39 g/mol. Its IUPAC name is 4-[(E)-[(2E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

• Compound Name: 4-[(E)-[(2E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
• PubChem CID: 9447781
• Molecular Formula: C17H16NO4S-
• Molecular Weight: 330.39 g/mol
• Exact Mass: 330.08
• IUPAC Name: 4-[(E)-[(2E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
• SMILES: CC(C)(C)C(=O)/C=c1\[nH]c(=O)/c(=C\c2ccc(C(=O)[O-])cc2)s1
• InChI: InChI=1S/C17H17NO4S/c1-17(2,3)13(19)9-14-18-15(20)12(23-14)8-10-4-6-11(7-5-10)16(21)22/h4-9H,1-3H3,(H,18,20)(H,21,22)/p-1/b12-8+,14-9+
• InChIKey: DWSNGIJFVKCCNL-MXOVAJDFSA-M
• XLogP: 0.02
• TPSA: 90.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	330.39
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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]benzoate?

The IUPAC name of 4-[(E)-[(2E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 9447781) is 4-[(E)-[(2E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.

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

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

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

The InChIKey is DWSNGIJFVKCCNL-MXOVAJDFSA-M. The full InChI is InChI=1S/C17H17NO4S/c1-17(2,3)13(19)9-14-18-15(20)12(23-14)8-10-4-6-11(7-5-10)16(21)22/h4-9H,1-3H3,(H,18,20)(H,21,22)/p-1/b12-8+,14-9+.

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

4-[(E)-[(2E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 330.39 g/mol, XLogP of 0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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]benzoate is sourced from PubChem (CID 9447781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).