(2R,4S)-4-N-[(4-ethylphenyl)methyl]-3-N-(2-methoxyphenyl)-2-phenyl-1,3-thiazolidine-3,4-dicarboxamide

C27H29N3O3S — CID 92701472

About (2R,4S)-4-N-[(4-ethylphenyl)methyl]-3-N-(2-methoxyphenyl)-2-phenyl-1,3-thiazolidine-3,4-dicarboxamide

(2R,4S)-4-N-[(4-ethylphenyl)methyl]-3-N-(2-methoxyphenyl)-2-phenyl-1,3-thiazolidine-3,4-dicarboxamide (PubChem CID 92701472) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is (2R,4S)-4-N-[(4-ethylphenyl)methyl]-3-N-(2-methoxyphenyl)-2-phenyl-1,3-thiazolidine-3,4-dicarboxamide.

Molecular Properties

• Compound Name: (2R,4S)-4-N-[(4-ethylphenyl)methyl]-3-N-(2-methoxyphenyl)-2-phenyl-1,3-thiazolidine-3,4-dicarboxamide
• PubChem CID: 92701472
• Molecular Formula: C27H29N3O3S
• Molecular Weight: 475.61 g/mol
• Exact Mass: 475.19
• IUPAC Name: (2R,4S)-4-N-[(4-ethylphenyl)methyl]-3-N-(2-methoxyphenyl)-2-phenyl-1,3-thiazolidine-3,4-dicarboxamide
• SMILES: CCc1ccc(CNC(=O)[C@H]2CS[C@H](c3ccccc3)N2C(=O)Nc2ccccc2OC)cc1
• InChI: InChI=1S/C27H29N3O3S/c1-3-19-13-15-20(16-14-19)17-28-25(31)23-18-34-26(21-9-5-4-6-10-21)30(23)27(32)29-22-11-7-8-12-24(22)33-2/h4-16,23,26H,3,17-18H2,1-2H3,(H,28,31)(H,29,32)/t23-,26-/m1/s1
• InChIKey: WBOPDQMOGDGMBW-ZEQKJWHPSA-N
• XLogP: 5.22
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.61
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-N-[(4-ethylphenyl)methyl]-3-N-(2-methoxyphenyl)-2-phenyl-1,3-thiazolidine-3,4-dicarboxamide?

The IUPAC name of (2R,4S)-4-N-[(4-ethylphenyl)methyl]-3-N-(2-methoxyphenyl)-2-phenyl-1,3-thiazolidine-3,4-dicarboxamide (CID 92701472) is (2R,4S)-4-N-[(4-ethylphenyl)methyl]-3-N-(2-methoxyphenyl)-2-phenyl-1,3-thiazolidine-3,4-dicarboxamide.

What is the SMILES notation for (2R,4S)-4-N-[(4-ethylphenyl)methyl]-3-N-(2-methoxyphenyl)-2-phenyl-1,3-thiazolidine-3,4-dicarboxamide?

The canonical SMILES for (2R,4S)-4-N-[(4-ethylphenyl)methyl]-3-N-(2-methoxyphenyl)-2-phenyl-1,3-thiazolidine-3,4-dicarboxamide is CCc1ccc(CNC(=O)[C@H]2CS[C@H](c3ccccc3)N2C(=O)Nc2ccccc2OC)cc1.

What is the InChIKey of (2R,4S)-4-N-[(4-ethylphenyl)methyl]-3-N-(2-methoxyphenyl)-2-phenyl-1,3-thiazolidine-3,4-dicarboxamide?

The InChIKey is WBOPDQMOGDGMBW-ZEQKJWHPSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-3-19-13-15-20(16-14-19)17-28-25(31)23-18-34-26(21-9-5-4-6-10-21)30(23)27(32)29-22-11-7-8-12-24(22)33-2/h4-16,23,26H,3,17-18H2,1-2H3,(H,28,31)(H,29,32)/t23-,26-/m1/s1.

What are the key properties of (2R,4S)-4-N-[(4-ethylphenyl)methyl]-3-N-(2-methoxyphenyl)-2-phenyl-1,3-thiazolidine-3,4-dicarboxamide?

(2R,4S)-4-N-[(4-ethylphenyl)methyl]-3-N-(2-methoxyphenyl)-2-phenyl-1,3-thiazolidine-3,4-dicarboxamide has a molecular weight of 475.61 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-4-N-[(4-ethylphenyl)methyl]-3-N-(2-methoxyphenyl)-2-phenyl-1,3-thiazolidine-3,4-dicarboxamide is sourced from PubChem (CID 92701472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).