N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

C23H22F2N2O4S2 — CID 2469291

About N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (PubChem CID 2469291) has the molecular formula C23H22F2N2O4S2 and a molecular weight of 492.57 g/mol. Its IUPAC name is N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
• PubChem CID: 2469291
• Molecular Formula: C23H22F2N2O4S2
• Molecular Weight: 492.57 g/mol
• Exact Mass: 492.10
• IUPAC Name: N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
• SMILES: O=C(NCCN1C(=O)S/C(=C/c2ccc(OC(F)F)cc2)C1=O)c1cc2c(s1)CCCCC2
• InChI: InChI=1S/C23H22F2N2O4S2/c24-22(25)31-16-8-6-14(7-9-16)12-19-21(29)27(23(30)33-19)11-10-26-20(28)18-13-15-4-2-1-3-5-17(15)32-18/h6-9,12-13,22H,1-5,10-11H2,(H,26,28)/b19-12+
• InChIKey: OQIGKRYZIKJDKY-XDHOZWIPSA-N
• XLogP: 5.08
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.57
LogP ≤ 5	5.08
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 N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?

The IUPAC name of N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (CID 2469291) is N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.

What is the SMILES notation for N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?

The canonical SMILES for N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is O=C(NCCN1C(=O)S/C(=C/c2ccc(OC(F)F)cc2)C1=O)c1cc2c(s1)CCCCC2.

What is the InChIKey of N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?

The InChIKey is OQIGKRYZIKJDKY-XDHOZWIPSA-N. The full InChI is InChI=1S/C23H22F2N2O4S2/c24-22(25)31-16-8-6-14(7-9-16)12-19-21(29)27(23(30)33-19)11-10-26-20(28)18-13-15-4-2-1-3-5-17(15)32-18/h6-9,12-13,22H,1-5,10-11H2,(H,26,28)/b19-12+.

What are the key properties of N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?

N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide has a molecular weight of 492.57 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is sourced from PubChem (CID 2469291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).