(5Z)-3-(2-adamantyl)-5-[[3-(3-aminopropyl)-5-(4-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C27H29ClN2O2S2 — CID 89486576

About (5Z)-3-(2-adamantyl)-5-[[3-(3-aminopropyl)-5-(4-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(2-adamantyl)-5-[[3-(3-aminopropyl)-5-(4-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 89486576) has the molecular formula C27H29ClN2O2S2 and a molecular weight of 513.13 g/mol. Its IUPAC name is (5Z)-3-(2-adamantyl)-5-[[3-(3-aminopropyl)-5-(4-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(2-adamantyl)-5-[[3-(3-aminopropyl)-5-(4-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 89486576
• Molecular Formula: C27H29ClN2O2S2
• Molecular Weight: 513.13 g/mol
• Exact Mass: 512.14
• IUPAC Name: (5Z)-3-(2-adamantyl)-5-[[3-(3-aminopropyl)-5-(4-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: NCCCc1cc(-c2ccc(Cl)cc2)oc1/C=C1\SC(=S)N(C2C3CC4CC(C3)CC2C4)C1=O
• InChI: InChI=1S/C27H29ClN2O2S2/c28-21-5-3-17(4-6-21)22-13-18(2-1-7-29)23(32-22)14-24-26(31)30(27(33)34-24)25-19-9-15-8-16(11-19)12-20(25)10-15/h3-6,13-16,19-20,25H,1-2,7-12,29H2/b24-14-
• InChIKey: JDMOFWCWWORAHC-OYKKKHCWSA-N
• XLogP: 6.52
• TPSA: 59.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.13
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
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)-3-(2-adamantyl)-5-[[3-(3-aminopropyl)-5-(4-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(2-adamantyl)-5-[[3-(3-aminopropyl)-5-(4-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 89486576) is (5Z)-3-(2-adamantyl)-5-[[3-(3-aminopropyl)-5-(4-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-(2-adamantyl)-5-[[3-(3-aminopropyl)-5-(4-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is NCCCc1cc(-c2ccc(Cl)cc2)oc1/C=C1\SC(=S)N(C2C3CC4CC(C3)CC2C4)C1=O.

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

The InChIKey is JDMOFWCWWORAHC-OYKKKHCWSA-N. The full InChI is InChI=1S/C27H29ClN2O2S2/c28-21-5-3-17(4-6-21)22-13-18(2-1-7-29)23(32-22)14-24-26(31)30(27(33)34-24)25-19-9-15-8-16(11-19)12-20(25)10-15/h3-6,13-16,19-20,25H,1-2,7-12,29H2/b24-14-.

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

(5Z)-3-(2-adamantyl)-5-[[3-(3-aminopropyl)-5-(4-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 513.13 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(2-adamantyl)-5-[[3-(3-aminopropyl)-5-(4-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 89486576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).