1-(2-methylpropanoyloxy)ethyl 4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-2-(3-methylbutyl)-2,5-dihydropyrrole-1-carboxylate

C24H32FN3O7S — CID 172607935

About 1-(2-methylpropanoyloxy)ethyl 4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-2-(3-methylbutyl)-2,5-dihydropyrrole-1-carboxylate

1-(2-methylpropanoyloxy)ethyl 4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-2-(3-methylbutyl)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 172607935) has the molecular formula C24H32FN3O7S and a molecular weight of 525.60 g/mol. Its IUPAC name is 1-(2-methylpropanoyloxy)ethyl 4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-2-(3-methylbutyl)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

• Compound Name: 1-(2-methylpropanoyloxy)ethyl 4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-2-(3-methylbutyl)-2,5-dihydropyrrole-1-carboxylate
• PubChem CID: 172607935
• Molecular Formula: C24H32FN3O7S
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.19
• IUPAC Name: 1-(2-methylpropanoyloxy)ethyl 4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-2-(3-methylbutyl)-2,5-dihydropyrrole-1-carboxylate
• SMILES: CC(C)CCC1C=C(c2ccc(O)c(N3CC(=O)NS3=O)c2F)CN1C(=O)OC(C)OC(=O)C(C)C
• InChI: InChI=1S/C24H32FN3O7S/c1-13(2)6-7-17-10-16(11-27(17)24(32)35-15(5)34-23(31)14(3)4)18-8-9-19(29)22(21(18)25)28-12-20(30)26-36(28)33/h8-10,13-15,17,29H,6-7,11-12H2,1-5H3,(H,26,30)
• InChIKey: AWMGPXCMKSQEEO-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.60
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropanoyloxy)ethyl 4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-2-(3-methylbutyl)-2,5-dihydropyrrole-1-carboxylate?

The IUPAC name of 1-(2-methylpropanoyloxy)ethyl 4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-2-(3-methylbutyl)-2,5-dihydropyrrole-1-carboxylate (CID 172607935) is 1-(2-methylpropanoyloxy)ethyl 4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-2-(3-methylbutyl)-2,5-dihydropyrrole-1-carboxylate.

What is the SMILES notation for 1-(2-methylpropanoyloxy)ethyl 4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-2-(3-methylbutyl)-2,5-dihydropyrrole-1-carboxylate?

The canonical SMILES for 1-(2-methylpropanoyloxy)ethyl 4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-2-(3-methylbutyl)-2,5-dihydropyrrole-1-carboxylate is CC(C)CCC1C=C(c2ccc(O)c(N3CC(=O)NS3=O)c2F)CN1C(=O)OC(C)OC(=O)C(C)C.

What is the InChIKey of 1-(2-methylpropanoyloxy)ethyl 4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-2-(3-methylbutyl)-2,5-dihydropyrrole-1-carboxylate?

The InChIKey is AWMGPXCMKSQEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O7S/c1-13(2)6-7-17-10-16(11-27(17)24(32)35-15(5)34-23(31)14(3)4)18-8-9-19(29)22(21(18)25)28-12-20(30)26-36(28)33/h8-10,13-15,17,29H,6-7,11-12H2,1-5H3,(H,26,30).

What are the key properties of 1-(2-methylpropanoyloxy)ethyl 4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-2-(3-methylbutyl)-2,5-dihydropyrrole-1-carboxylate?

1-(2-methylpropanoyloxy)ethyl 4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-2-(3-methylbutyl)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 525.60 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methylpropanoyloxy)ethyl 4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-2-(3-methylbutyl)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 172607935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).