N-[(5E)-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide

C28H24F3N3O5S2 — CID 126145547

About N-[(5E)-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide

N-[(5E)-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide (PubChem CID 126145547) has the molecular formula C28H24F3N3O5S2 and a molecular weight of 603.64 g/mol. Its IUPAC name is N-[(5E)-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(5E)-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
• PubChem CID: 126145547
• Molecular Formula: C28H24F3N3O5S2
• Molecular Weight: 603.64 g/mol
• Exact Mass: 603.11
• IUPAC Name: N-[(5E)-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
• SMILES: O=C1/C(=C\c2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)SC(=S)N1NC(=O)C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C28H24F3N3O5S2/c29-28(30,31)19-4-5-22(21(11-19)34(37)38)39-20-3-1-2-15(9-20)10-23-24(35)33(26(40)41-23)32-25(36)27-12-16-6-17(13-27)8-18(7-16)14-27/h1-5,9-11,16-18H,6-8,12-14H2,(H,32,36)/b23-10+
• InChIKey: BAUHODCIHYBUBS-AUEPDCJTSA-N
• XLogP: 6.85
• TPSA: 101.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.64
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5E)-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide?

The IUPAC name of N-[(5E)-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide (CID 126145547) is N-[(5E)-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide.

What is the SMILES notation for N-[(5E)-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide?

The canonical SMILES for N-[(5E)-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide is O=C1/C(=C\c2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)SC(=S)N1NC(=O)C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of N-[(5E)-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide?

The InChIKey is BAUHODCIHYBUBS-AUEPDCJTSA-N. The full InChI is InChI=1S/C28H24F3N3O5S2/c29-28(30,31)19-4-5-22(21(11-19)34(37)38)39-20-3-1-2-15(9-20)10-23-24(35)33(26(40)41-23)32-25(36)27-12-16-6-17(13-27)8-18(7-16)14-27/h1-5,9-11,16-18H,6-8,12-14H2,(H,32,36)/b23-10+.

What are the key properties of N-[(5E)-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide?

N-[(5E)-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide has a molecular weight of 603.64 g/mol, XLogP of 6.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5E)-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide is sourced from PubChem (CID 126145547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).