2-(3,4-difluorophenyl)-N-[[3-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-(4-methoxyphenyl)methyl]propanamide

C27H24F2N2O4S — CID 139837980

About 2-(3,4-difluorophenyl)-N-[[3-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-(4-methoxyphenyl)methyl]propanamide

2-(3,4-difluorophenyl)-N-[[3-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-(4-methoxyphenyl)methyl]propanamide (PubChem CID 139837980) has the molecular formula C27H24F2N2O4S and a molecular weight of 510.56 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-N-[[3-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-(4-methoxyphenyl)methyl]propanamide.

Molecular Properties

• Compound Name: 2-(3,4-difluorophenyl)-N-[[3-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-(4-methoxyphenyl)methyl]propanamide
• PubChem CID: 139837980
• Molecular Formula: C27H24F2N2O4S
• Molecular Weight: 510.56 g/mol
• Exact Mass: 510.14
• IUPAC Name: 2-(3,4-difluorophenyl)-N-[[3-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-(4-methoxyphenyl)methyl]propanamide
• SMILES: COc1ccc(C(NC(=O)C(C)c2ccc(F)c(F)c2)c2cccc(CC3SC(=O)NC3=O)c2)cc1
• InChI: InChI=1S/C27H24F2N2O4S/c1-15(18-8-11-21(28)22(29)14-18)25(32)30-24(17-6-9-20(35-2)10-7-17)19-5-3-4-16(12-19)13-23-26(33)31-27(34)36-23/h3-12,14-15,23-24H,13H2,1-2H3,(H,30,32)(H,31,33,34)
• InChIKey: LLZRZLFCIIMNIC-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.56
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-N-[[3-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-(4-methoxyphenyl)methyl]propanamide?

The IUPAC name of 2-(3,4-difluorophenyl)-N-[[3-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-(4-methoxyphenyl)methyl]propanamide (CID 139837980) is 2-(3,4-difluorophenyl)-N-[[3-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-(4-methoxyphenyl)methyl]propanamide.

What is the SMILES notation for 2-(3,4-difluorophenyl)-N-[[3-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-(4-methoxyphenyl)methyl]propanamide?

The canonical SMILES for 2-(3,4-difluorophenyl)-N-[[3-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-(4-methoxyphenyl)methyl]propanamide is COc1ccc(C(NC(=O)C(C)c2ccc(F)c(F)c2)c2cccc(CC3SC(=O)NC3=O)c2)cc1.

What is the InChIKey of 2-(3,4-difluorophenyl)-N-[[3-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-(4-methoxyphenyl)methyl]propanamide?

The InChIKey is LLZRZLFCIIMNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N2O4S/c1-15(18-8-11-21(28)22(29)14-18)25(32)30-24(17-6-9-20(35-2)10-7-17)19-5-3-4-16(12-19)13-23-26(33)31-27(34)36-23/h3-12,14-15,23-24H,13H2,1-2H3,(H,30,32)(H,31,33,34).

What are the key properties of 2-(3,4-difluorophenyl)-N-[[3-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-(4-methoxyphenyl)methyl]propanamide?

2-(3,4-difluorophenyl)-N-[[3-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-(4-methoxyphenyl)methyl]propanamide has a molecular weight of 510.56 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-difluorophenyl)-N-[[3-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-(4-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 139837980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).