(5Z)-5-[[5-[1-(2-aminopyrimidin-5-yl)-1-hydroxypropan-2-yl]oxy-2-bromo-3-fluoro-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione

C18H16BrFN4O5S — CID 140897121

About (5Z)-5-[[5-[1-(2-aminopyrimidin-5-yl)-1-hydroxypropan-2-yl]oxy-2-bromo-3-fluoro-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione

(5Z)-5-[[5-[1-(2-aminopyrimidin-5-yl)-1-hydroxypropan-2-yl]oxy-2-bromo-3-fluoro-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione (PubChem CID 140897121) has the molecular formula C18H16BrFN4O5S and a molecular weight of 499.32 g/mol. Its IUPAC name is (5Z)-5-[[5-[1-(2-aminopyrimidin-5-yl)-1-hydroxypropan-2-yl]oxy-2-bromo-3-fluoro-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[5-[1-(2-aminopyrimidin-5-yl)-1-hydroxypropan-2-yl]oxy-2-bromo-3-fluoro-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 140897121
• Molecular Formula: C18H16BrFN4O5S
• Molecular Weight: 499.32 g/mol
• Exact Mass: 498.00
• IUPAC Name: (5Z)-5-[[5-[1-(2-aminopyrimidin-5-yl)-1-hydroxypropan-2-yl]oxy-2-bromo-3-fluoro-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
• SMILES: CC(Oc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)c(F)c1O)C(O)c1cnc(N)nc1
• InChI: InChI=1S/C18H16BrFN4O5S/c1-7(14(25)9-5-22-17(21)23-6-9)29-10-3-8(12(19)13(20)15(10)26)4-11-16(27)24(2)18(28)30-11/h3-7,14,25-26H,1-2H3,(H2,21,22,23)/b11-4-
• InChIKey: AMFJHDFUEBXNMP-WCIBSUBMSA-N
• XLogP: 2.83
• TPSA: 138.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.32
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-[1-(2-aminopyrimidin-5-yl)-1-hydroxypropan-2-yl]oxy-2-bromo-3-fluoro-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[5-[1-(2-aminopyrimidin-5-yl)-1-hydroxypropan-2-yl]oxy-2-bromo-3-fluoro-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione (CID 140897121) is (5Z)-5-[[5-[1-(2-aminopyrimidin-5-yl)-1-hydroxypropan-2-yl]oxy-2-bromo-3-fluoro-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[5-[1-(2-aminopyrimidin-5-yl)-1-hydroxypropan-2-yl]oxy-2-bromo-3-fluoro-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[5-[1-(2-aminopyrimidin-5-yl)-1-hydroxypropan-2-yl]oxy-2-bromo-3-fluoro-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione is CC(Oc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)c(F)c1O)C(O)c1cnc(N)nc1.

What is the InChIKey of (5Z)-5-[[5-[1-(2-aminopyrimidin-5-yl)-1-hydroxypropan-2-yl]oxy-2-bromo-3-fluoro-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?

The InChIKey is AMFJHDFUEBXNMP-WCIBSUBMSA-N. The full InChI is InChI=1S/C18H16BrFN4O5S/c1-7(14(25)9-5-22-17(21)23-6-9)29-10-3-8(12(19)13(20)15(10)26)4-11-16(27)24(2)18(28)30-11/h3-7,14,25-26H,1-2H3,(H2,21,22,23)/b11-4-.

What are the key properties of (5Z)-5-[[5-[1-(2-aminopyrimidin-5-yl)-1-hydroxypropan-2-yl]oxy-2-bromo-3-fluoro-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[5-[1-(2-aminopyrimidin-5-yl)-1-hydroxypropan-2-yl]oxy-2-bromo-3-fluoro-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione has a molecular weight of 499.32 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-[1-(2-aminopyrimidin-5-yl)-1-hydroxypropan-2-yl]oxy-2-bromo-3-fluoro-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 140897121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).