N-[(5E)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide

C28H29N3O4S2 — CID 126152360

About N-[(5E)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide

N-[(5E)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide (PubChem CID 126152360) has the molecular formula C28H29N3O4S2 and a molecular weight of 535.69 g/mol. Its IUPAC name is N-[(5E)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(5E)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
• PubChem CID: 126152360
• Molecular Formula: C28H29N3O4S2
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.16
• IUPAC Name: N-[(5E)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
• SMILES: COc1cc(/C=C2/SC(=S)N(NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)ccc1OCc1ccncc1
• InChI: InChI=1S/C28H29N3O4S2/c1-34-23-11-18(2-3-22(23)35-16-17-4-6-29-7-5-17)12-24-25(32)31(27(36)37-24)30-26(33)28-13-19-8-20(14-28)10-21(9-19)15-28/h2-7,11-12,19-21H,8-10,13-16H2,1H3,(H,30,33)/b24-12+
• InChIKey: QWFHPPPUNQLQFV-WYMPLXKRSA-N
• XLogP: 5.12
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	5.12
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(5E)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide (CID 126152360) is N-[(5E)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide.

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

The canonical SMILES for N-[(5E)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide is COc1cc(/C=C2/SC(=S)N(NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)ccc1OCc1ccncc1.

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

The InChIKey is QWFHPPPUNQLQFV-WYMPLXKRSA-N. The full InChI is InChI=1S/C28H29N3O4S2/c1-34-23-11-18(2-3-22(23)35-16-17-4-6-29-7-5-17)12-24-25(32)31(27(36)37-24)30-26(33)28-13-19-8-20(14-28)10-21(9-19)15-28/h2-7,11-12,19-21H,8-10,13-16H2,1H3,(H,30,33)/b24-12+.

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

N-[(5E)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide has a molecular weight of 535.69 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5E)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide is sourced from PubChem (CID 126152360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).