N-[3-[(2S)-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide

C26H24N2O4S — CID 93125057

About N-[3-[(2S)-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide

N-[3-[(2S)-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 93125057) has the molecular formula C26H24N2O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is N-[3-[(2S)-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(2S)-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 93125057
• Molecular Formula: C26H24N2O4S
• Molecular Weight: 460.56 g/mol
• Exact Mass: 460.15
• IUPAC Name: N-[3-[(2S)-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide
• SMILES: CC(C)c1ccc(N2C(=O)CS[C@H]2c2cccc(NC(=O)c3ccc4c(c3)OCO4)c2)cc1
• InChI: InChI=1S/C26H24N2O4S/c1-16(2)17-6-9-21(10-7-17)28-24(29)14-33-26(28)19-4-3-5-20(12-19)27-25(30)18-8-11-22-23(13-18)32-15-31-22/h3-13,16,26H,14-15H2,1-2H3,(H,27,30)/t26-/m0/s1
• InChIKey: AAKCUOFDAIVOFX-SANMLTNESA-N
• XLogP: 5.57
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.56
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S)-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[3-[(2S)-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide (CID 93125057) is N-[3-[(2S)-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[3-[(2S)-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[3-[(2S)-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide is CC(C)c1ccc(N2C(=O)CS[C@H]2c2cccc(NC(=O)c3ccc4c(c3)OCO4)c2)cc1.

What is the InChIKey of N-[3-[(2S)-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is AAKCUOFDAIVOFX-SANMLTNESA-N. The full InChI is InChI=1S/C26H24N2O4S/c1-16(2)17-6-9-21(10-7-17)28-24(29)14-33-26(28)19-4-3-5-20(12-19)27-25(30)18-8-11-22-23(13-18)32-15-31-22/h3-13,16,26H,14-15H2,1-2H3,(H,27,30)/t26-/m0/s1.

What are the key properties of N-[3-[(2S)-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide?

N-[3-[(2S)-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 460.56 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2S)-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 93125057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).