methyl 2-[[5-cyclopropyl-4-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridin-1-ium-3-carboxylate

C24H20F3N4O4S+ — CID 156850070

About methyl 2-[[5-cyclopropyl-4-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridin-1-ium-3-carboxylate

methyl 2-[[5-cyclopropyl-4-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridin-1-ium-3-carboxylate (PubChem CID 156850070) has the molecular formula C24H20F3N4O4S+ and a molecular weight of 517.51 g/mol. Its IUPAC name is methyl 2-[[5-cyclopropyl-4-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridin-1-ium-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[5-cyclopropyl-4-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridin-1-ium-3-carboxylate
• PubChem CID: 156850070
• Molecular Formula: C24H20F3N4O4S+
• Molecular Weight: 517.51 g/mol
• Exact Mass: 517.12
• IUPAC Name: methyl 2-[[5-cyclopropyl-4-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridin-1-ium-3-carboxylate
• SMILES: COC(=O)c1cc(C(F)(F)F)c[nH+]c1Nc1nc(-c2ccc(N3C(=O)CCC3=O)cc2)c(C2CC2)s1
• InChI: InChI=1S/C24H19F3N4O4S/c1-35-22(34)16-10-14(24(25,26)27)11-28-21(16)30-23-29-19(20(36-23)13-2-3-13)12-4-6-15(7-5-12)31-17(32)8-9-18(31)33/h4-7,10-11,13H,2-3,8-9H2,1H3,(H,28,29,30)/p+1
• InChIKey: ZZALQYRNPCCQBZ-UHFFFAOYSA-O
• XLogP: 4.70
• TPSA: 102.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.51
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-cyclopropyl-4-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridin-1-ium-3-carboxylate?

The IUPAC name of methyl 2-[[5-cyclopropyl-4-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridin-1-ium-3-carboxylate (CID 156850070) is methyl 2-[[5-cyclopropyl-4-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridin-1-ium-3-carboxylate.

What is the SMILES notation for methyl 2-[[5-cyclopropyl-4-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridin-1-ium-3-carboxylate?

The canonical SMILES for methyl 2-[[5-cyclopropyl-4-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridin-1-ium-3-carboxylate is COC(=O)c1cc(C(F)(F)F)c[nH+]c1Nc1nc(-c2ccc(N3C(=O)CCC3=O)cc2)c(C2CC2)s1.

What is the InChIKey of methyl 2-[[5-cyclopropyl-4-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridin-1-ium-3-carboxylate?

The InChIKey is ZZALQYRNPCCQBZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H19F3N4O4S/c1-35-22(34)16-10-14(24(25,26)27)11-28-21(16)30-23-29-19(20(36-23)13-2-3-13)12-4-6-15(7-5-12)31-17(32)8-9-18(31)33/h4-7,10-11,13H,2-3,8-9H2,1H3,(H,28,29,30)/p+1.

What are the key properties of methyl 2-[[5-cyclopropyl-4-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridin-1-ium-3-carboxylate?

methyl 2-[[5-cyclopropyl-4-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridin-1-ium-3-carboxylate has a molecular weight of 517.51 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[5-cyclopropyl-4-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridin-1-ium-3-carboxylate is sourced from PubChem (CID 156850070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).