(E)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide

C27H28FN3O6S2 — CID 6533861

About (E)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide

(E)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide (PubChem CID 6533861) has the molecular formula C27H28FN3O6S2 and a molecular weight of 573.67 g/mol. Its IUPAC name is (E)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
• PubChem CID: 6533861
• Molecular Formula: C27H28FN3O6S2
• Molecular Weight: 573.67 g/mol
• Exact Mass: 573.14
• IUPAC Name: (E)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
• SMILES: COc1ccc(/C=C/C(=O)NCCN2C(=O)S/C(=C\c3ccc(F)cc3)C2=O)cc1S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C27H28FN3O6S2/c1-37-22-11-7-20(18-24(22)39(35,36)30-14-3-2-4-15-30)8-12-25(32)29-13-16-31-26(33)23(38-27(31)34)17-19-5-9-21(28)10-6-19/h5-12,17-18H,2-4,13-16H2,1H3,(H,29,32)/b12-8+,23-17-
• InChIKey: KNPUSVCWQCVYEE-SREMRHQCSA-N
• XLogP: 3.87
• TPSA: 113.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.67
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide?

The IUPAC name of (E)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide (CID 6533861) is (E)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NCCN2C(=O)S/C(=C\c3ccc(F)cc3)C2=O)cc1S(=O)(=O)N1CCCCC1.

What is the InChIKey of (E)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide?

The InChIKey is KNPUSVCWQCVYEE-SREMRHQCSA-N. The full InChI is InChI=1S/C27H28FN3O6S2/c1-37-22-11-7-20(18-24(22)39(35,36)30-14-3-2-4-15-30)8-12-25(32)29-13-16-31-26(33)23(38-27(31)34)17-19-5-9-21(28)10-6-19/h5-12,17-18H,2-4,13-16H2,1H3,(H,29,32)/b12-8+,23-17-.

What are the key properties of (E)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide?

(E)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 573.67 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 6533861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).