(5E)-5-[[7-(3-fluoro-4-propan-2-yloxyphenyl)furo[3,2-c]pyridin-2-yl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one

C21H17FN2O3S2 — CID 118089276

About (5E)-5-[[7-(3-fluoro-4-propan-2-yloxyphenyl)furo[3,2-c]pyridin-2-yl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one

(5E)-5-[[7-(3-fluoro-4-propan-2-yloxyphenyl)furo[3,2-c]pyridin-2-yl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one (PubChem CID 118089276) has the molecular formula C21H17FN2O3S2 and a molecular weight of 428.51 g/mol. Its IUPAC name is (5E)-5-[[7-(3-fluoro-4-propan-2-yloxyphenyl)furo[3,2-c]pyridin-2-yl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[7-(3-fluoro-4-propan-2-yloxyphenyl)furo[3,2-c]pyridin-2-yl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
• PubChem CID: 118089276
• Molecular Formula: C21H17FN2O3S2
• Molecular Weight: 428.51 g/mol
• Exact Mass: 428.07
• IUPAC Name: (5E)-5-[[7-(3-fluoro-4-propan-2-yloxyphenyl)furo[3,2-c]pyridin-2-yl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
• SMILES: CSC1=NC(=O)/C(=C\c2cc3cncc(-c4ccc(OC(C)C)c(F)c4)c3o2)S1
• InChI: InChI=1S/C21H17FN2O3S2/c1-11(2)26-17-5-4-12(7-16(17)22)15-10-23-9-13-6-14(27-19(13)15)8-18-20(25)24-21(28-3)29-18/h4-11H,1-3H3/b18-8+
• InChIKey: YXTFYFMTGZLSAB-QGMBQPNBSA-N
• XLogP: 5.75
• TPSA: 64.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.51
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[7-(3-fluoro-4-propan-2-yloxyphenyl)furo[3,2-c]pyridin-2-yl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one?

The IUPAC name of (5E)-5-[[7-(3-fluoro-4-propan-2-yloxyphenyl)furo[3,2-c]pyridin-2-yl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one (CID 118089276) is (5E)-5-[[7-(3-fluoro-4-propan-2-yloxyphenyl)furo[3,2-c]pyridin-2-yl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one.

What is the SMILES notation for (5E)-5-[[7-(3-fluoro-4-propan-2-yloxyphenyl)furo[3,2-c]pyridin-2-yl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one?

The canonical SMILES for (5E)-5-[[7-(3-fluoro-4-propan-2-yloxyphenyl)furo[3,2-c]pyridin-2-yl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one is CSC1=NC(=O)/C(=C\c2cc3cncc(-c4ccc(OC(C)C)c(F)c4)c3o2)S1.

What is the InChIKey of (5E)-5-[[7-(3-fluoro-4-propan-2-yloxyphenyl)furo[3,2-c]pyridin-2-yl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one?

The InChIKey is YXTFYFMTGZLSAB-QGMBQPNBSA-N. The full InChI is InChI=1S/C21H17FN2O3S2/c1-11(2)26-17-5-4-12(7-16(17)22)15-10-23-9-13-6-14(27-19(13)15)8-18-20(25)24-21(28-3)29-18/h4-11H,1-3H3/b18-8+.

What are the key properties of (5E)-5-[[7-(3-fluoro-4-propan-2-yloxyphenyl)furo[3,2-c]pyridin-2-yl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one?

(5E)-5-[[7-(3-fluoro-4-propan-2-yloxyphenyl)furo[3,2-c]pyridin-2-yl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one has a molecular weight of 428.51 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[7-(3-fluoro-4-propan-2-yloxyphenyl)furo[3,2-c]pyridin-2-yl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one is sourced from PubChem (CID 118089276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).