[(3R)-1-ethylsulfonylpiperidin-3-yl]-[(2E)-2-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-3-yl]methanone

C22H28N4O4S3 — CID 100576291

About [(3R)-1-ethylsulfonylpiperidin-3-yl]-[(2E)-2-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-3-yl]methanone

[(3R)-1-ethylsulfonylpiperidin-3-yl]-[(2E)-2-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-3-yl]methanone (PubChem CID 100576291) has the molecular formula C22H28N4O4S3 and a molecular weight of 508.69 g/mol. Its IUPAC name is [(3R)-1-ethylsulfonylpiperidin-3-yl]-[(2E)-2-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-3-yl]methanone.

Molecular Properties

• Compound Name: [(3R)-1-ethylsulfonylpiperidin-3-yl]-[(2E)-2-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-3-yl]methanone
• PubChem CID: 100576291
• Molecular Formula: C22H28N4O4S3
• Molecular Weight: 508.69 g/mol
• Exact Mass: 508.13
• IUPAC Name: [(3R)-1-ethylsulfonylpiperidin-3-yl]-[(2E)-2-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-3-yl]methanone
• SMILES: CCS(=O)(=O)N1CCC[C@@H](C(=O)N2CCS/C2=C/c2csc(Nc3ccc(OC)cc3)n2)C1
• InChI: InChI=1S/C22H28N4O4S3/c1-3-33(28,29)25-10-4-5-16(14-25)21(27)26-11-12-31-20(26)13-18-15-32-22(24-18)23-17-6-8-19(30-2)9-7-17/h6-9,13,15-16H,3-5,10-12,14H2,1-2H3,(H,23,24)/b20-13+/t16-/m1/s1
• InChIKey: CZIPPZLOITUMRP-RBYWHNRPSA-N
• XLogP: 3.83
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.69
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-ethylsulfonylpiperidin-3-yl]-[(2E)-2-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-3-yl]methanone?

The IUPAC name of [(3R)-1-ethylsulfonylpiperidin-3-yl]-[(2E)-2-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-3-yl]methanone (CID 100576291) is [(3R)-1-ethylsulfonylpiperidin-3-yl]-[(2E)-2-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-3-yl]methanone.

What is the SMILES notation for [(3R)-1-ethylsulfonylpiperidin-3-yl]-[(2E)-2-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-3-yl]methanone?

The canonical SMILES for [(3R)-1-ethylsulfonylpiperidin-3-yl]-[(2E)-2-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-3-yl]methanone is CCS(=O)(=O)N1CCC[C@@H](C(=O)N2CCS/C2=C/c2csc(Nc3ccc(OC)cc3)n2)C1.

What is the InChIKey of [(3R)-1-ethylsulfonylpiperidin-3-yl]-[(2E)-2-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-3-yl]methanone?

The InChIKey is CZIPPZLOITUMRP-RBYWHNRPSA-N. The full InChI is InChI=1S/C22H28N4O4S3/c1-3-33(28,29)25-10-4-5-16(14-25)21(27)26-11-12-31-20(26)13-18-15-32-22(24-18)23-17-6-8-19(30-2)9-7-17/h6-9,13,15-16H,3-5,10-12,14H2,1-2H3,(H,23,24)/b20-13+/t16-/m1/s1.

What are the key properties of [(3R)-1-ethylsulfonylpiperidin-3-yl]-[(2E)-2-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-3-yl]methanone?

[(3R)-1-ethylsulfonylpiperidin-3-yl]-[(2E)-2-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-3-yl]methanone has a molecular weight of 508.69 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-ethylsulfonylpiperidin-3-yl]-[(2E)-2-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-3-yl]methanone is sourced from PubChem (CID 100576291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).