(5Z)-3-[(2-bromophenyl)methyl]-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

C21H12BrClFN3O3S — CID 17255941

About (5Z)-3-[(2-bromophenyl)methyl]-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[(2-bromophenyl)methyl]-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 17255941) has the molecular formula C21H12BrClFN3O3S and a molecular weight of 520.77 g/mol. Its IUPAC name is (5Z)-3-[(2-bromophenyl)methyl]-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[(2-bromophenyl)methyl]-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 17255941
• Molecular Formula: C21H12BrClFN3O3S
• Molecular Weight: 520.77 g/mol
• Exact Mass: 518.95
• IUPAC Name: (5Z)-3-[(2-bromophenyl)methyl]-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C\c2cccc(Oc3nc(Cl)ncc3F)c2)C(=O)N1Cc1ccccc1Br
• InChI: InChI=1S/C21H12BrClFN3O3S/c22-15-7-2-1-5-13(15)11-27-19(28)17(31-21(27)29)9-12-4-3-6-14(8-12)30-18-16(24)10-25-20(23)26-18/h1-10H,11H2/b17-9-
• InChIKey: KXQBVPGRTBYTJW-MFOYZWKCSA-N
• XLogP: 6.06
• TPSA: 72.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.77
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-3-[(2-bromophenyl)methyl]-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[(2-bromophenyl)methyl]-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 17255941) is (5Z)-3-[(2-bromophenyl)methyl]-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-3-[(2-bromophenyl)methyl]-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-3-[(2-bromophenyl)methyl]-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2cccc(Oc3nc(Cl)ncc3F)c2)C(=O)N1Cc1ccccc1Br.

What is the InChIKey of (5Z)-3-[(2-bromophenyl)methyl]-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is KXQBVPGRTBYTJW-MFOYZWKCSA-N. The full InChI is InChI=1S/C21H12BrClFN3O3S/c22-15-7-2-1-5-13(15)11-27-19(28)17(31-21(27)29)9-12-4-3-6-14(8-12)30-18-16(24)10-25-20(23)26-18/h1-10H,11H2/b17-9-.

What are the key properties of (5Z)-3-[(2-bromophenyl)methyl]-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-3-[(2-bromophenyl)methyl]-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 520.77 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(2-bromophenyl)methyl]-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 17255941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).