3-(cyclohexylsulfanylmethyl)-N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-benzofuran-2-carboxamide

C28H27FN2O4S2 — CID 5177160

About 3-(cyclohexylsulfanylmethyl)-N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-benzofuran-2-carboxamide

3-(cyclohexylsulfanylmethyl)-N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-benzofuran-2-carboxamide (PubChem CID 5177160) has the molecular formula C28H27FN2O4S2 and a molecular weight of 538.67 g/mol. Its IUPAC name is 3-(cyclohexylsulfanylmethyl)-N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 3-(cyclohexylsulfanylmethyl)-N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-benzofuran-2-carboxamide
• PubChem CID: 5177160
• Molecular Formula: C28H27FN2O4S2
• Molecular Weight: 538.67 g/mol
• Exact Mass: 538.14
• IUPAC Name: 3-(cyclohexylsulfanylmethyl)-N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-benzofuran-2-carboxamide
• SMILES: O=C(NCCN1C(=O)SC(=Cc2ccccc2F)C1=O)c1oc2ccccc2c1CSC1CCCCC1
• InChI: InChI=1S/C28H27FN2O4S2/c29-22-12-6-4-8-18(22)16-24-27(33)31(28(34)37-24)15-14-30-26(32)25-21(17-36-19-9-2-1-3-10-19)20-11-5-7-13-23(20)35-25/h4-8,11-13,16,19H,1-3,9-10,14-15,17H2,(H,30,32)
• InChIKey: YLXHLQBNKMJQFT-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 79.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.67
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 3-(cyclohexylsulfanylmethyl)-N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-benzofuran-2-carboxamide?

The IUPAC name of 3-(cyclohexylsulfanylmethyl)-N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-benzofuran-2-carboxamide (CID 5177160) is 3-(cyclohexylsulfanylmethyl)-N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 3-(cyclohexylsulfanylmethyl)-N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-benzofuran-2-carboxamide?

The canonical SMILES for 3-(cyclohexylsulfanylmethyl)-N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-benzofuran-2-carboxamide is O=C(NCCN1C(=O)SC(=Cc2ccccc2F)C1=O)c1oc2ccccc2c1CSC1CCCCC1.

What is the InChIKey of 3-(cyclohexylsulfanylmethyl)-N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-benzofuran-2-carboxamide?

The InChIKey is YLXHLQBNKMJQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O4S2/c29-22-12-6-4-8-18(22)16-24-27(33)31(28(34)37-24)15-14-30-26(32)25-21(17-36-19-9-2-1-3-10-19)20-11-5-7-13-23(20)35-25/h4-8,11-13,16,19H,1-3,9-10,14-15,17H2,(H,30,32).

What are the key properties of 3-(cyclohexylsulfanylmethyl)-N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-benzofuran-2-carboxamide?

3-(cyclohexylsulfanylmethyl)-N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-benzofuran-2-carboxamide has a molecular weight of 538.67 g/mol, XLogP of 6.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyclohexylsulfanylmethyl)-N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 5177160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).