(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(3-hydroxypropyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C24H25ClN2O2S2 — CID 89491470

About (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(3-hydroxypropyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(3-hydroxypropyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 89491470) has the molecular formula C24H25ClN2O2S2 and a molecular weight of 473.06 g/mol. Its IUPAC name is (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(3-hydroxypropyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(3-hydroxypropyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 89491470
• Molecular Formula: C24H25ClN2O2S2
• Molecular Weight: 473.06 g/mol
• Exact Mass: 472.10
• IUPAC Name: (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(3-hydroxypropyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2[nH]c(-c3ccc(Cl)cc3)cc2CCCO)SC(=S)N1C1CC2CCC1C2
• InChI: InChI=1S/C24H25ClN2O2S2/c25-18-7-5-15(6-8-18)19-12-16(2-1-9-28)20(26-19)13-22-23(29)27(24(30)31-22)21-11-14-3-4-17(21)10-14/h5-8,12-14,17,21,26,28H,1-4,9-11H2/b22-13-
• InChIKey: GCZMCFMMVXBZOQ-XKZIYDEJSA-N
• XLogP: 5.65
• TPSA: 56.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.06
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(3-hydroxypropyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(3-hydroxypropyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 89491470) is (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(3-hydroxypropyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(3-hydroxypropyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(3-hydroxypropyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2[nH]c(-c3ccc(Cl)cc3)cc2CCCO)SC(=S)N1C1CC2CCC1C2.

What is the InChIKey of (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(3-hydroxypropyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is GCZMCFMMVXBZOQ-XKZIYDEJSA-N. The full InChI is InChI=1S/C24H25ClN2O2S2/c25-18-7-5-15(6-8-18)19-12-16(2-1-9-28)20(26-19)13-22-23(29)27(24(30)31-22)21-11-14-3-4-17(21)10-14/h5-8,12-14,17,21,26,28H,1-4,9-11H2/b22-13-.

What are the key properties of (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(3-hydroxypropyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(3-hydroxypropyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 473.06 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(3-hydroxypropyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 89491470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).