N-(1,3-benzodioxol-5-yl)-2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide

C23H22N2O5S2 — CID 2489900

About N-(1,3-benzodioxol-5-yl)-2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide (PubChem CID 2489900) has the molecular formula C23H22N2O5S2 and a molecular weight of 470.57 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 2489900
• Molecular Formula: C23H22N2O5S2
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.10
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
• SMILES: CC(C)(C)C(=O)/C=c1\s/c(=C\c2ccsc2)c(=O)n1CC(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H22N2O5S2/c1-23(2,3)19(26)10-21-25(22(28)18(32-21)8-14-6-7-31-12-14)11-20(27)24-15-4-5-16-17(9-15)30-13-29-16/h4-10,12H,11,13H2,1-3H3,(H,24,27)/b18-8-,21-10-
• InChIKey: OETMIUZEHPAJTI-MPGLWEFPSA-N
• XLogP: 2.56
• TPSA: 86.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide (CID 2489900) is N-(1,3-benzodioxol-5-yl)-2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide is CC(C)(C)C(=O)/C=c1\s/c(=C\c2ccsc2)c(=O)n1CC(=O)Nc1ccc2c(c1)OCO2.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is OETMIUZEHPAJTI-MPGLWEFPSA-N. The full InChI is InChI=1S/C23H22N2O5S2/c1-23(2,3)19(26)10-21-25(22(28)18(32-21)8-14-6-7-31-12-14)11-20(27)24-15-4-5-16-17(9-15)30-13-29-16/h4-10,12H,11,13H2,1-3H3,(H,24,27)/b18-8-,21-10-.

What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide?

N-(1,3-benzodioxol-5-yl)-2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 470.57 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 2489900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).