4-[(2R)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide

C29H26ClN5O4S2 — CID 94864429

About 4-[(2R)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide

4-[(2R)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide (PubChem CID 94864429) has the molecular formula C29H26ClN5O4S2 and a molecular weight of 608.15 g/mol. Its IUPAC name is 4-[(2R)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[(2R)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
• PubChem CID: 94864429
• Molecular Formula: C29H26ClN5O4S2
• Molecular Weight: 608.15 g/mol
• Exact Mass: 607.11
• IUPAC Name: 4-[(2R)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
• SMILES: Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([C@H]4SCC(=O)N4Cc4ccc(Cl)cc4)cc3)cc2)n1
• InChI: InChI=1S/C29H26ClN5O4S2/c1-18-15-19(2)32-29(31-18)34-41(38,39)25-13-11-24(12-14-25)33-27(37)21-5-7-22(8-6-21)28-35(26(36)17-40-28)16-20-3-9-23(30)10-4-20/h3-15,28H,16-17H2,1-2H3,(H,33,37)(H,31,32,34)/t28-/m1/s1
• InChIKey: BKRRTYAZFRMPDS-MUUNZHRXSA-N
• XLogP: 5.57
• TPSA: 121.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.15
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide?

The IUPAC name of 4-[(2R)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide (CID 94864429) is 4-[(2R)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide.

What is the SMILES notation for 4-[(2R)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide?

The canonical SMILES for 4-[(2R)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([C@H]4SCC(=O)N4Cc4ccc(Cl)cc4)cc3)cc2)n1.

What is the InChIKey of 4-[(2R)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide?

The InChIKey is BKRRTYAZFRMPDS-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H26ClN5O4S2/c1-18-15-19(2)32-29(31-18)34-41(38,39)25-13-11-24(12-14-25)33-27(37)21-5-7-22(8-6-21)28-35(26(36)17-40-28)16-20-3-9-23(30)10-4-20/h3-15,28H,16-17H2,1-2H3,(H,33,37)(H,31,32,34)/t28-/m1/s1.

What are the key properties of 4-[(2R)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide?

4-[(2R)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide has a molecular weight of 608.15 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide is sourced from PubChem (CID 94864429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).