5-[5-[3-[3-(2-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid

C29H23FN4O6S — CID 133209045

About 5-[5-[3-[3-(2-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid

5-[5-[3-[3-(2-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid (PubChem CID 133209045) has the molecular formula C29H23FN4O6S and a molecular weight of 574.59 g/mol. Its IUPAC name is 5-[5-[3-[3-(2-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[5-[3-[3-(2-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid
• PubChem CID: 133209045
• Molecular Formula: C29H23FN4O6S
• Molecular Weight: 574.59 g/mol
• Exact Mass: 574.13
• IUPAC Name: 5-[5-[3-[3-(2-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid
• SMILES: O=C(CCN1C(=S)NC(c2ccccn2)C1c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1)Nc1ccccc1F
• InChI: InChI=1S/C29H23FN4O6S/c30-19-5-1-2-6-20(19)32-24(35)10-12-34-26(25(33-29(34)41)21-7-3-4-11-31-21)23-9-8-22(40-23)16-13-17(27(36)37)15-18(14-16)28(38)39/h1-9,11,13-15,25-26H,10,12H2,(H,32,35)(H,33,41)(H,36,37)(H,38,39)
• InChIKey: UAKBWTOCONEETN-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 145.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.59
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-[3-(2-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid?

The IUPAC name of 5-[5-[3-[3-(2-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid (CID 133209045) is 5-[5-[3-[3-(2-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 5-[5-[3-[3-(2-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 5-[5-[3-[3-(2-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid is O=C(CCN1C(=S)NC(c2ccccn2)C1c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1)Nc1ccccc1F.

What is the InChIKey of 5-[5-[3-[3-(2-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid?

The InChIKey is UAKBWTOCONEETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN4O6S/c30-19-5-1-2-6-20(19)32-24(35)10-12-34-26(25(33-29(34)41)21-7-3-4-11-31-21)23-9-8-22(40-23)16-13-17(27(36)37)15-18(14-16)28(38)39/h1-9,11,13-15,25-26H,10,12H2,(H,32,35)(H,33,41)(H,36,37)(H,38,39).

What are the key properties of 5-[5-[3-[3-(2-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid?

5-[5-[3-[3-(2-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 574.59 g/mol, XLogP of 4.88, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[3-[3-(2-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 133209045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).