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

C30H37ClN4OS2 — CID 89485044

About (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(5-piperazin-1-ylpentyl)-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-(5-piperazin-1-ylpentyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 89485044) has the molecular formula C30H37ClN4OS2 and a molecular weight of 569.24 g/mol. Its IUPAC name is (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(5-piperazin-1-ylpentyl)-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-(5-piperazin-1-ylpentyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 89485044
• Molecular Formula: C30H37ClN4OS2
• Molecular Weight: 569.24 g/mol
• Exact Mass: 568.21
• IUPAC Name: (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(5-piperazin-1-ylpentyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2[nH]c(-c3ccc(Cl)cc3)cc2CCCCCN2CCNCC2)SC(=S)N1C1CC2CCC1C2
• InChI: InChI=1S/C30H37ClN4OS2/c31-24-9-7-21(8-10-24)25-18-22(4-2-1-3-13-34-14-11-32-12-15-34)26(33-25)19-28-29(36)35(30(37)38-28)27-17-20-5-6-23(27)16-20/h7-10,18-20,23,27,32-33H,1-6,11-17H2/b28-19-
• InChIKey: RZFNROIZISBQIZ-USHMODERSA-N
• XLogP: 6.34
• TPSA: 51.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.24
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(5-piperazin-1-ylpentyl)-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-(5-piperazin-1-ylpentyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 89485044) is (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(5-piperazin-1-ylpentyl)-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-(5-piperazin-1-ylpentyl)-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-(5-piperazin-1-ylpentyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2[nH]c(-c3ccc(Cl)cc3)cc2CCCCCN2CCNCC2)SC(=S)N1C1CC2CCC1C2.

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

The InChIKey is RZFNROIZISBQIZ-USHMODERSA-N. The full InChI is InChI=1S/C30H37ClN4OS2/c31-24-9-7-21(8-10-24)25-18-22(4-2-1-3-13-34-14-11-32-12-15-34)26(33-25)19-28-29(36)35(30(37)38-28)27-17-20-5-6-23(27)16-20/h7-10,18-20,23,27,32-33H,1-6,11-17H2/b28-19-.

What are the key properties of (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(5-piperazin-1-ylpentyl)-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-(5-piperazin-1-ylpentyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 569.24 g/mol, XLogP of 6.34, 9 rotatable bonds, 2 hydrogen bond donors, and 5 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-(5-piperazin-1-ylpentyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 89485044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).