(5Z)-5-[[2-bromo-4-hydroxy-5-[(2-methylidene-1-propan-2-yl-4-pyridinyl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione

C21H21BrN2O4S — CID 166023491

About (5Z)-5-[[2-bromo-4-hydroxy-5-[(2-methylidene-1-propan-2-yl-4-pyridinyl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-bromo-4-hydroxy-5-[(2-methylidene-1-propan-2-yl-4-pyridinyl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione (PubChem CID 166023491) has the molecular formula C21H21BrN2O4S and a molecular weight of 477.38 g/mol. Its IUPAC name is (5Z)-5-[[2-bromo-4-hydroxy-5-[(2-methylidene-1-propan-2-yl-4-pyridinyl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[2-bromo-4-hydroxy-5-[(2-methylidene-1-propan-2-yl-4-pyridinyl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 166023491
• Molecular Formula: C21H21BrN2O4S
• Molecular Weight: 477.38 g/mol
• Exact Mass: 476.04
• IUPAC Name: (5Z)-5-[[2-bromo-4-hydroxy-5-[(2-methylidene-1-propan-2-yl-4-pyridinyl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
• SMILES: C=C1C=C(COc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)cc2O)C=CN1C(C)C
• InChI: InChI=1S/C21H21BrN2O4S/c1-12(2)24-6-5-14(7-13(24)3)11-28-18-8-15(16(22)10-17(18)25)9-19-20(26)23(4)21(27)29-19/h5-10,12,25H,3,11H2,1-2,4H3/b19-9-
• InChIKey: LYFBQQSBFNQUAB-OCKHKDLRSA-N
• XLogP: 4.88
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.38
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
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)-5-[[2-bromo-4-hydroxy-5-[(2-methylidene-1-propan-2-yl-4-pyridinyl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[2-bromo-4-hydroxy-5-[(2-methylidene-1-propan-2-yl-4-pyridinyl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione (CID 166023491) is (5Z)-5-[[2-bromo-4-hydroxy-5-[(2-methylidene-1-propan-2-yl-4-pyridinyl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[[2-bromo-4-hydroxy-5-[(2-methylidene-1-propan-2-yl-4-pyridinyl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione is C=C1C=C(COc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)cc2O)C=CN1C(C)C.

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

The InChIKey is LYFBQQSBFNQUAB-OCKHKDLRSA-N. The full InChI is InChI=1S/C21H21BrN2O4S/c1-12(2)24-6-5-14(7-13(24)3)11-28-18-8-15(16(22)10-17(18)25)9-19-20(26)23(4)21(27)29-19/h5-10,12,25H,3,11H2,1-2,4H3/b19-9-.

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

(5Z)-5-[[2-bromo-4-hydroxy-5-[(2-methylidene-1-propan-2-yl-4-pyridinyl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione has a molecular weight of 477.38 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-bromo-4-hydroxy-5-[(2-methylidene-1-propan-2-yl-4-pyridinyl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 166023491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).