(5Z)-5-[[5-[(2-anilinopyrimidin-5-yl)methoxy]-2-bromo-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione

C22H17BrN4O4S — CID 140897276

About (5Z)-5-[[5-[(2-anilinopyrimidin-5-yl)methoxy]-2-bromo-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione

(5Z)-5-[[5-[(2-anilinopyrimidin-5-yl)methoxy]-2-bromo-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione (PubChem CID 140897276) has the molecular formula C22H17BrN4O4S and a molecular weight of 513.37 g/mol. Its IUPAC name is (5Z)-5-[[5-[(2-anilinopyrimidin-5-yl)methoxy]-2-bromo-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[5-[(2-anilinopyrimidin-5-yl)methoxy]-2-bromo-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 140897276
• Molecular Formula: C22H17BrN4O4S
• Molecular Weight: 513.37 g/mol
• Exact Mass: 512.02
• IUPAC Name: (5Z)-5-[[5-[(2-anilinopyrimidin-5-yl)methoxy]-2-bromo-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
• SMILES: CN1C(=O)S/C(=C\c2cc(OCc3cnc(Nc4ccccc4)nc3)c(O)cc2Br)C1=O
• InChI: InChI=1S/C22H17BrN4O4S/c1-27-20(29)19(32-22(27)30)8-14-7-18(17(28)9-16(14)23)31-12-13-10-24-21(25-11-13)26-15-5-3-2-4-6-15/h2-11,28H,12H2,1H3,(H,24,25,26)/b19-8-
• InChIKey: YNQMVBNOSAEQKS-UWVJOHFNSA-N
• XLogP: 4.93
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.37
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(2-anilinopyrimidin-5-yl)methoxy]-2-bromo-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[5-[(2-anilinopyrimidin-5-yl)methoxy]-2-bromo-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione (CID 140897276) is (5Z)-5-[[5-[(2-anilinopyrimidin-5-yl)methoxy]-2-bromo-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[[5-[(2-anilinopyrimidin-5-yl)methoxy]-2-bromo-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione is CN1C(=O)S/C(=C\c2cc(OCc3cnc(Nc4ccccc4)nc3)c(O)cc2Br)C1=O.

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

The InChIKey is YNQMVBNOSAEQKS-UWVJOHFNSA-N. The full InChI is InChI=1S/C22H17BrN4O4S/c1-27-20(29)19(32-22(27)30)8-14-7-18(17(28)9-16(14)23)31-12-13-10-24-21(25-11-13)26-15-5-3-2-4-6-15/h2-11,28H,12H2,1H3,(H,24,25,26)/b19-8-.

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

(5Z)-5-[[5-[(2-anilinopyrimidin-5-yl)methoxy]-2-bromo-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione has a molecular weight of 513.37 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-[(2-anilinopyrimidin-5-yl)methoxy]-2-bromo-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 140897276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).