2-(1,3-thiazolidin-3-yl)ethyl (E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate

C24H29F3N2O6S — CID 140503921

About 2-(1,3-thiazolidin-3-yl)ethyl (E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate

2-(1,3-thiazolidin-3-yl)ethyl (E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (PubChem CID 140503921) has the molecular formula C24H29F3N2O6S and a molecular weight of 530.57 g/mol. Its IUPAC name is 2-(1,3-thiazolidin-3-yl)ethyl (E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.

Molecular Properties

• Compound Name: 2-(1,3-thiazolidin-3-yl)ethyl (E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
• PubChem CID: 140503921
• Molecular Formula: C24H29F3N2O6S
• Molecular Weight: 530.57 g/mol
• Exact Mass: 530.17
• IUPAC Name: 2-(1,3-thiazolidin-3-yl)ethyl (E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
• SMILES: COc1c(C)c2c(c(NC(=O)C(F)(F)F)c1C/C=C(\C)CCC(=O)OCCN1CCSC1)C(=O)OC2
• InChI: InChI=1S/C24H29F3N2O6S/c1-14(5-7-18(30)34-10-8-29-9-11-36-13-29)4-6-16-20(28-23(32)24(25,26)27)19-17(12-35-22(19)31)15(2)21(16)33-3/h4H,5-13H2,1-3H3,(H,28,32)/b14-4+
• InChIKey: QAXOQHFNMJJGBE-LNKIKWGQSA-N
• XLogP: 3.99
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.57
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(1,3-thiazolidin-3-yl)ethyl (E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (CID 140503921) is 2-(1,3-thiazolidin-3-yl)ethyl (E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.

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

The canonical SMILES for 2-(1,3-thiazolidin-3-yl)ethyl (E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is COc1c(C)c2c(c(NC(=O)C(F)(F)F)c1C/C=C(\C)CCC(=O)OCCN1CCSC1)C(=O)OC2.

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

The InChIKey is QAXOQHFNMJJGBE-LNKIKWGQSA-N. The full InChI is InChI=1S/C24H29F3N2O6S/c1-14(5-7-18(30)34-10-8-29-9-11-36-13-29)4-6-16-20(28-23(32)24(25,26)27)19-17(12-35-22(19)31)15(2)21(16)33-3/h4H,5-13H2,1-3H3,(H,28,32)/b14-4+.

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

2-(1,3-thiazolidin-3-yl)ethyl (E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate has a molecular weight of 530.57 g/mol, XLogP of 3.99, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-thiazolidin-3-yl)ethyl (E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is sourced from PubChem (CID 140503921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).