(5Z)-5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one

C26H29N3OS2 — CID 6192724

About (5Z)-5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6192724) has the molecular formula C26H29N3OS2 and a molecular weight of 463.67 g/mol. Its IUPAC name is (5Z)-5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6192724
• Molecular Formula: C26H29N3OS2
• Molecular Weight: 463.67 g/mol
• Exact Mass: 463.18
• IUPAC Name: (5Z)-5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC(C)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2C23CC4CC(CC(C4)C2)C3)SC1=S
• InChI: InChI=1S/C26H29N3OS2/c1-16(2)29-24(30)22(32-25(29)31)11-20-15-28(21-6-4-3-5-7-21)27-23(20)26-12-17-8-18(13-26)10-19(9-17)14-26/h3-7,11,15-19H,8-10,12-14H2,1-2H3/b22-11-
• InChIKey: MPCCWOLGTRATSD-JJFYIABZSA-N
• XLogP: 5.95
• TPSA: 38.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.67
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (5Z)-5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6192724) is (5Z)-5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2C23CC4CC(CC(C4)C2)C3)SC1=S.

What is the InChIKey of (5Z)-5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is MPCCWOLGTRATSD-JJFYIABZSA-N. The full InChI is InChI=1S/C26H29N3OS2/c1-16(2)29-24(30)22(32-25(29)31)11-20-15-28(21-6-4-3-5-7-21)27-23(20)26-12-17-8-18(13-26)10-19(9-17)14-26/h3-7,11,15-19H,8-10,12-14H2,1-2H3/b22-11-.

What are the key properties of (5Z)-5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 463.67 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6192724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).