(2R,4R)-2-(2-chlorophenyl)-3-(2-methylpropanoyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-1,3-thiazolidine-4-carboxamide

C20H29ClN3O2S+ — CID 7414492

About (2R,4R)-2-(2-chlorophenyl)-3-(2-methylpropanoyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-1,3-thiazolidine-4-carboxamide

(2R,4R)-2-(2-chlorophenyl)-3-(2-methylpropanoyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 7414492) has the molecular formula C20H29ClN3O2S+ and a molecular weight of 410.99 g/mol. Its IUPAC name is (2R,4R)-2-(2-chlorophenyl)-3-(2-methylpropanoyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (2R,4R)-2-(2-chlorophenyl)-3-(2-methylpropanoyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-1,3-thiazolidine-4-carboxamide
• PubChem CID: 7414492
• Molecular Formula: C20H29ClN3O2S+
• Molecular Weight: 410.99 g/mol
• Exact Mass: 410.17
• IUPAC Name: (2R,4R)-2-(2-chlorophenyl)-3-(2-methylpropanoyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-1,3-thiazolidine-4-carboxamide
• SMILES: CC(C)C(=O)N1[C@@H](c2ccccc2Cl)SC[C@H]1C(=O)NCC[NH+]1CCCC1
• InChI: InChI=1S/C20H28ClN3O2S/c1-14(2)19(26)24-17(18(25)22-9-12-23-10-5-6-11-23)13-27-20(24)15-7-3-4-8-16(15)21/h3-4,7-8,14,17,20H,5-6,9-13H2,1-2H3,(H,22,25)/p+1/t17-,20+/m0/s1
• InChIKey: OCUFHOYACQVCNU-FXAWDEMLSA-O
• XLogP: 1.73
• TPSA: 53.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.99
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-(2-chlorophenyl)-3-(2-methylpropanoyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-1,3-thiazolidine-4-carboxamide?

The IUPAC name of (2R,4R)-2-(2-chlorophenyl)-3-(2-methylpropanoyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-1,3-thiazolidine-4-carboxamide (CID 7414492) is (2R,4R)-2-(2-chlorophenyl)-3-(2-methylpropanoyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-1,3-thiazolidine-4-carboxamide.

What is the SMILES notation for (2R,4R)-2-(2-chlorophenyl)-3-(2-methylpropanoyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-1,3-thiazolidine-4-carboxamide?

The canonical SMILES for (2R,4R)-2-(2-chlorophenyl)-3-(2-methylpropanoyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-1,3-thiazolidine-4-carboxamide is CC(C)C(=O)N1[C@@H](c2ccccc2Cl)SC[C@H]1C(=O)NCC[NH+]1CCCC1.

What is the InChIKey of (2R,4R)-2-(2-chlorophenyl)-3-(2-methylpropanoyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-1,3-thiazolidine-4-carboxamide?

The InChIKey is OCUFHOYACQVCNU-FXAWDEMLSA-O. The full InChI is InChI=1S/C20H28ClN3O2S/c1-14(2)19(26)24-17(18(25)22-9-12-23-10-5-6-11-23)13-27-20(24)15-7-3-4-8-16(15)21/h3-4,7-8,14,17,20H,5-6,9-13H2,1-2H3,(H,22,25)/p+1/t17-,20+/m0/s1.

What are the key properties of (2R,4R)-2-(2-chlorophenyl)-3-(2-methylpropanoyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-1,3-thiazolidine-4-carboxamide?

(2R,4R)-2-(2-chlorophenyl)-3-(2-methylpropanoyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 410.99 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-2-(2-chlorophenyl)-3-(2-methylpropanoyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 7414492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).