methyl 3-[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonyl-1,3-thiazolidine-2-carboxylate

C13H11F3N2O5S3 — CID 2742796

About methyl 3-[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonyl-1,3-thiazolidine-2-carboxylate

methyl 3-[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonyl-1,3-thiazolidine-2-carboxylate (PubChem CID 2742796) has the molecular formula C13H11F3N2O5S3 and a molecular weight of 428.44 g/mol. Its IUPAC name is methyl 3-[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonyl-1,3-thiazolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonyl-1,3-thiazolidine-2-carboxylate
• PubChem CID: 2742796
• Molecular Formula: C13H11F3N2O5S3
• Molecular Weight: 428.44 g/mol
• Exact Mass: 427.98
• IUPAC Name: methyl 3-[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonyl-1,3-thiazolidine-2-carboxylate
• SMILES: COC(=O)C1SCCN1S(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)s1
• InChI: InChI=1S/C13H11F3N2O5S3/c1-22-12(19)11-18(4-5-24-11)26(20,21)10-3-2-8(25-10)7-6-9(23-17-7)13(14,15)16/h2-3,6,11H,4-5H2,1H3
• InChIKey: IYBNPZZOADHXQO-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 89.71 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.44
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonyl-1,3-thiazolidine-2-carboxylate?

The IUPAC name of methyl 3-[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonyl-1,3-thiazolidine-2-carboxylate (CID 2742796) is methyl 3-[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonyl-1,3-thiazolidine-2-carboxylate.

What is the SMILES notation for methyl 3-[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonyl-1,3-thiazolidine-2-carboxylate?

The canonical SMILES for methyl 3-[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonyl-1,3-thiazolidine-2-carboxylate is COC(=O)C1SCCN1S(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)s1.

What is the InChIKey of methyl 3-[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonyl-1,3-thiazolidine-2-carboxylate?

The InChIKey is IYBNPZZOADHXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O5S3/c1-22-12(19)11-18(4-5-24-11)26(20,21)10-3-2-8(25-10)7-6-9(23-17-7)13(14,15)16/h2-3,6,11H,4-5H2,1H3.

What are the key properties of methyl 3-[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonyl-1,3-thiazolidine-2-carboxylate?

methyl 3-[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonyl-1,3-thiazolidine-2-carboxylate has a molecular weight of 428.44 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonyl-1,3-thiazolidine-2-carboxylate is sourced from PubChem (CID 2742796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).