2-[3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)furan-3-yl]propyl]guanidine

C25H27ClN4O2S2 — CID 89491514

About 2-[3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)furan-3-yl]propyl]guanidine

2-[3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)furan-3-yl]propyl]guanidine (PubChem CID 89491514) has the molecular formula C25H27ClN4O2S2 and a molecular weight of 515.10 g/mol. Its IUPAC name is 2-[3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)furan-3-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)furan-3-yl]propyl]guanidine
• PubChem CID: 89491514
• Molecular Formula: C25H27ClN4O2S2
• Molecular Weight: 515.10 g/mol
• Exact Mass: 514.13
• IUPAC Name: 2-[3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)furan-3-yl]propyl]guanidine
• SMILES: NC(N)=NCCCc1cc(-c2ccc(Cl)cc2)oc1/C=C1\SC(=S)N(C2CC3CCC2C3)C1=O
• InChI: InChI=1S/C25H27ClN4O2S2/c26-18-7-5-15(6-8-18)20-12-17(2-1-9-29-24(27)28)21(32-20)13-22-23(31)30(25(33)34-22)19-11-14-3-4-16(19)10-14/h5-8,12-14,16,19H,1-4,9-11H2,(H4,27,28,29)/b22-13-
• InChIKey: XEGCZVZFVPZQSH-XKZIYDEJSA-N
• XLogP: 5.20
• TPSA: 97.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.10
LogP ≤ 5	5.20
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)furan-3-yl]propyl]guanidine?

The IUPAC name of 2-[3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)furan-3-yl]propyl]guanidine (CID 89491514) is 2-[3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)furan-3-yl]propyl]guanidine.

What is the SMILES notation for 2-[3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)furan-3-yl]propyl]guanidine?

The canonical SMILES for 2-[3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)furan-3-yl]propyl]guanidine is NC(N)=NCCCc1cc(-c2ccc(Cl)cc2)oc1/C=C1\SC(=S)N(C2CC3CCC2C3)C1=O.

What is the InChIKey of 2-[3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)furan-3-yl]propyl]guanidine?

The InChIKey is XEGCZVZFVPZQSH-XKZIYDEJSA-N. The full InChI is InChI=1S/C25H27ClN4O2S2/c26-18-7-5-15(6-8-18)20-12-17(2-1-9-29-24(27)28)21(32-20)13-22-23(31)30(25(33)34-22)19-11-14-3-4-16(19)10-14/h5-8,12-14,16,19H,1-4,9-11H2,(H4,27,28,29)/b22-13-.

What are the key properties of 2-[3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)furan-3-yl]propyl]guanidine?

2-[3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)furan-3-yl]propyl]guanidine has a molecular weight of 515.10 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)furan-3-yl]propyl]guanidine is sourced from PubChem (CID 89491514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).