2-fluoro-N-(furan-2-ylsulfanyl)-5-[5-(2-methylpyrimidin-4-yl)-2-propan-2-yl-1,3-thiazol-4-yl]aniline

C21H19FN4OS2 — CID 88926878

About 2-fluoro-N-(furan-2-ylsulfanyl)-5-[5-(2-methylpyrimidin-4-yl)-2-propan-2-yl-1,3-thiazol-4-yl]aniline

2-fluoro-N-(furan-2-ylsulfanyl)-5-[5-(2-methylpyrimidin-4-yl)-2-propan-2-yl-1,3-thiazol-4-yl]aniline (PubChem CID 88926878) has the molecular formula C21H19FN4OS2 and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-fluoro-N-(furan-2-ylsulfanyl)-5-[5-(2-methylpyrimidin-4-yl)-2-propan-2-yl-1,3-thiazol-4-yl]aniline.

Molecular Properties

• Compound Name: 2-fluoro-N-(furan-2-ylsulfanyl)-5-[5-(2-methylpyrimidin-4-yl)-2-propan-2-yl-1,3-thiazol-4-yl]aniline
• PubChem CID: 88926878
• Molecular Formula: C21H19FN4OS2
• Molecular Weight: 426.54 g/mol
• Exact Mass: 426.10
• IUPAC Name: 2-fluoro-N-(furan-2-ylsulfanyl)-5-[5-(2-methylpyrimidin-4-yl)-2-propan-2-yl-1,3-thiazol-4-yl]aniline
• SMILES: Cc1nccc(-c2sc(C(C)C)nc2-c2ccc(F)c(NSc3ccco3)c2)n1
• InChI: InChI=1S/C21H19FN4OS2/c1-12(2)21-25-19(20(28-21)16-8-9-23-13(3)24-16)14-6-7-15(22)17(11-14)26-29-18-5-4-10-27-18/h4-12,26H,1-3H3
• InChIKey: QRNSOFMGBOCFOD-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 63.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.54
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(furan-2-ylsulfanyl)-5-[5-(2-methylpyrimidin-4-yl)-2-propan-2-yl-1,3-thiazol-4-yl]aniline?

The IUPAC name of 2-fluoro-N-(furan-2-ylsulfanyl)-5-[5-(2-methylpyrimidin-4-yl)-2-propan-2-yl-1,3-thiazol-4-yl]aniline (CID 88926878) is 2-fluoro-N-(furan-2-ylsulfanyl)-5-[5-(2-methylpyrimidin-4-yl)-2-propan-2-yl-1,3-thiazol-4-yl]aniline.

What is the SMILES notation for 2-fluoro-N-(furan-2-ylsulfanyl)-5-[5-(2-methylpyrimidin-4-yl)-2-propan-2-yl-1,3-thiazol-4-yl]aniline?

The canonical SMILES for 2-fluoro-N-(furan-2-ylsulfanyl)-5-[5-(2-methylpyrimidin-4-yl)-2-propan-2-yl-1,3-thiazol-4-yl]aniline is Cc1nccc(-c2sc(C(C)C)nc2-c2ccc(F)c(NSc3ccco3)c2)n1.

What is the InChIKey of 2-fluoro-N-(furan-2-ylsulfanyl)-5-[5-(2-methylpyrimidin-4-yl)-2-propan-2-yl-1,3-thiazol-4-yl]aniline?

The InChIKey is QRNSOFMGBOCFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4OS2/c1-12(2)21-25-19(20(28-21)16-8-9-23-13(3)24-16)14-6-7-15(22)17(11-14)26-29-18-5-4-10-27-18/h4-12,26H,1-3H3.

What are the key properties of 2-fluoro-N-(furan-2-ylsulfanyl)-5-[5-(2-methylpyrimidin-4-yl)-2-propan-2-yl-1,3-thiazol-4-yl]aniline?

2-fluoro-N-(furan-2-ylsulfanyl)-5-[5-(2-methylpyrimidin-4-yl)-2-propan-2-yl-1,3-thiazol-4-yl]aniline has a molecular weight of 426.54 g/mol, XLogP of 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-(furan-2-ylsulfanyl)-5-[5-(2-methylpyrimidin-4-yl)-2-propan-2-yl-1,3-thiazol-4-yl]aniline is sourced from PubChem (CID 88926878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).