2-(4-tert-butylphenyl)-3-(2-chlorobenzoyl)-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide

C27H28ClN3O2S — CID 42744230

About 2-(4-tert-butylphenyl)-3-(2-chlorobenzoyl)-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide

2-(4-tert-butylphenyl)-3-(2-chlorobenzoyl)-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 42744230) has the molecular formula C27H28ClN3O2S and a molecular weight of 494.06 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-3-(2-chlorobenzoyl)-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-(4-tert-butylphenyl)-3-(2-chlorobenzoyl)-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide
• PubChem CID: 42744230
• Molecular Formula: C27H28ClN3O2S
• Molecular Weight: 494.06 g/mol
• Exact Mass: 493.16
• IUPAC Name: 2-(4-tert-butylphenyl)-3-(2-chlorobenzoyl)-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide
• SMILES: CC(C)(C)c1ccc(C2SCC(C(=O)NCc3ccccn3)N2C(=O)c2ccccc2Cl)cc1
• InChI: InChI=1S/C27H28ClN3O2S/c1-27(2,3)19-13-11-18(12-14-19)26-31(25(33)21-9-4-5-10-22(21)28)23(17-34-26)24(32)30-16-20-8-6-7-15-29-20/h4-15,23,26H,16-17H2,1-3H3,(H,30,32)
• InChIKey: IECMYZYDEPDTEE-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.06
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-3-(2-chlorobenzoyl)-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide?

The IUPAC name of 2-(4-tert-butylphenyl)-3-(2-chlorobenzoyl)-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide (CID 42744230) is 2-(4-tert-butylphenyl)-3-(2-chlorobenzoyl)-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide.

What is the SMILES notation for 2-(4-tert-butylphenyl)-3-(2-chlorobenzoyl)-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide?

The canonical SMILES for 2-(4-tert-butylphenyl)-3-(2-chlorobenzoyl)-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide is CC(C)(C)c1ccc(C2SCC(C(=O)NCc3ccccn3)N2C(=O)c2ccccc2Cl)cc1.

What is the InChIKey of 2-(4-tert-butylphenyl)-3-(2-chlorobenzoyl)-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide?

The InChIKey is IECMYZYDEPDTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O2S/c1-27(2,3)19-13-11-18(12-14-19)26-31(25(33)21-9-4-5-10-22(21)28)23(17-34-26)24(32)30-16-20-8-6-7-15-29-20/h4-15,23,26H,16-17H2,1-3H3,(H,30,32).

What are the key properties of 2-(4-tert-butylphenyl)-3-(2-chlorobenzoyl)-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide?

2-(4-tert-butylphenyl)-3-(2-chlorobenzoyl)-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 494.06 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylphenyl)-3-(2-chlorobenzoyl)-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 42744230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).