N-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide

C22H21N3O6S2 — CID 126353905

About N-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide

N-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide (PubChem CID 126353905) has the molecular formula C22H21N3O6S2 and a molecular weight of 487.56 g/mol. Its IUPAC name is N-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
• PubChem CID: 126353905
• Molecular Formula: C22H21N3O6S2
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.09
• IUPAC Name: N-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
• SMILES: O=C1/C(=C/c2cc3c(cc2[N+](=O)[O-])OCO3)SC(=S)N1NC(=O)C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C22H21N3O6S2/c26-19-18(5-14-4-16-17(31-10-30-16)6-15(14)25(28)29)33-21(32)24(19)23-20(27)22-7-11-1-12(8-22)3-13(2-11)9-22/h4-6,11-13H,1-3,7-10H2,(H,23,27)/b18-5-
• InChIKey: OQJJGIKGZAFNIG-DVZOWYKESA-N
• XLogP: 3.77
• TPSA: 111.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.56
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide?

The IUPAC name of N-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide (CID 126353905) is N-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide.

What is the SMILES notation for N-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide?

The canonical SMILES for N-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide is O=C1/C(=C/c2cc3c(cc2[N+](=O)[O-])OCO3)SC(=S)N1NC(=O)C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of N-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide?

The InChIKey is OQJJGIKGZAFNIG-DVZOWYKESA-N. The full InChI is InChI=1S/C22H21N3O6S2/c26-19-18(5-14-4-16-17(31-10-30-16)6-15(14)25(28)29)33-21(32)24(19)23-20(27)22-7-11-1-12(8-22)3-13(2-11)9-22/h4-6,11-13H,1-3,7-10H2,(H,23,27)/b18-5-.

What are the key properties of N-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide?

N-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide has a molecular weight of 487.56 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide is sourced from PubChem (CID 126353905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).