3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-thiazolidin-4-one

C23H29NO4S — CID 3713105

About 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-thiazolidin-4-one

3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-thiazolidin-4-one (PubChem CID 3713105) has the molecular formula C23H29NO4S and a molecular weight of 415.56 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-thiazolidin-4-one
• PubChem CID: 3713105
• Molecular Formula: C23H29NO4S
• Molecular Weight: 415.56 g/mol
• Exact Mass: 415.18
• IUPAC Name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-thiazolidin-4-one
• SMILES: COc1ccc(CCN2C(=O)CSC2c2ccc(OC(C)(C)C)cc2)cc1OC
• InChI: InChI=1S/C23H29NO4S/c1-23(2,3)28-18-9-7-17(8-10-18)22-24(21(25)15-29-22)13-12-16-6-11-19(26-4)20(14-16)27-5/h6-11,14,22H,12-13,15H2,1-5H3
• InChIKey: NLSZVACYKISHHI-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 48.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.56
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-thiazolidin-4-one?

The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-thiazolidin-4-one (CID 3713105) is 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-thiazolidin-4-one?

The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-thiazolidin-4-one is COc1ccc(CCN2C(=O)CSC2c2ccc(OC(C)(C)C)cc2)cc1OC.

What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-thiazolidin-4-one?

The InChIKey is NLSZVACYKISHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4S/c1-23(2,3)28-18-9-7-17(8-10-18)22-24(21(25)15-29-22)13-12-16-6-11-19(26-4)20(14-16)27-5/h6-11,14,22H,12-13,15H2,1-5H3.

What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-thiazolidin-4-one?

3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-thiazolidin-4-one has a molecular weight of 415.56 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 3713105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).