(E)-6-[4-[(2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-[2-(1,3-thiazolidin-3-yl)ethyl]hex-4-enoic acid

C24H31FN2O6S — CID 67047276

About (E)-6-[4-[(2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-[2-(1,3-thiazolidin-3-yl)ethyl]hex-4-enoic acid

(E)-6-[4-[(2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-[2-(1,3-thiazolidin-3-yl)ethyl]hex-4-enoic acid (PubChem CID 67047276) has the molecular formula C24H31FN2O6S and a molecular weight of 494.59 g/mol. Its IUPAC name is (E)-6-[4-[(2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-[2-(1,3-thiazolidin-3-yl)ethyl]hex-4-enoic acid.

Molecular Properties

• Compound Name: (E)-6-[4-[(2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-[2-(1,3-thiazolidin-3-yl)ethyl]hex-4-enoic acid
• PubChem CID: 67047276
• Molecular Formula: C24H31FN2O6S
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.19
• IUPAC Name: (E)-6-[4-[(2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-[2-(1,3-thiazolidin-3-yl)ethyl]hex-4-enoic acid
• SMILES: COc1c(C)c2c(c(NC(=O)CF)c1C/C=C(\C)CC(CCN1CCSC1)C(=O)O)C(=O)OC2
• InChI: InChI=1S/C24H31FN2O6S/c1-14(10-16(23(29)30)6-7-27-8-9-34-13-27)4-5-17-21(26-19(28)11-25)20-18(12-33-24(20)31)15(2)22(17)32-3/h4,16H,5-13H2,1-3H3,(H,26,28)(H,29,30)/b14-4+
• InChIKey: AYVNFCPXTRIUMB-LNKIKWGQSA-N
• XLogP: 3.56
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-6-[4-[(2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-[2-(1,3-thiazolidin-3-yl)ethyl]hex-4-enoic acid?

The IUPAC name of (E)-6-[4-[(2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-[2-(1,3-thiazolidin-3-yl)ethyl]hex-4-enoic acid (CID 67047276) is (E)-6-[4-[(2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-[2-(1,3-thiazolidin-3-yl)ethyl]hex-4-enoic acid.

What is the SMILES notation for (E)-6-[4-[(2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-[2-(1,3-thiazolidin-3-yl)ethyl]hex-4-enoic acid?

The canonical SMILES for (E)-6-[4-[(2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-[2-(1,3-thiazolidin-3-yl)ethyl]hex-4-enoic acid is COc1c(C)c2c(c(NC(=O)CF)c1C/C=C(\C)CC(CCN1CCSC1)C(=O)O)C(=O)OC2.

What is the InChIKey of (E)-6-[4-[(2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-[2-(1,3-thiazolidin-3-yl)ethyl]hex-4-enoic acid?

The InChIKey is AYVNFCPXTRIUMB-LNKIKWGQSA-N. The full InChI is InChI=1S/C24H31FN2O6S/c1-14(10-16(23(29)30)6-7-27-8-9-34-13-27)4-5-17-21(26-19(28)11-25)20-18(12-33-24(20)31)15(2)22(17)32-3/h4,16H,5-13H2,1-3H3,(H,26,28)(H,29,30)/b14-4+.

What are the key properties of (E)-6-[4-[(2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-[2-(1,3-thiazolidin-3-yl)ethyl]hex-4-enoic acid?

(E)-6-[4-[(2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-[2-(1,3-thiazolidin-3-yl)ethyl]hex-4-enoic acid has a molecular weight of 494.59 g/mol, XLogP of 3.56, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-6-[4-[(2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-[2-(1,3-thiazolidin-3-yl)ethyl]hex-4-enoic acid is sourced from PubChem (CID 67047276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).